Showing 1–50 of 335 results for author: Hasan, M

Negative thermal expansion, lattice dynamics, and complex magnetism in TbFeO$_3$

Authors: Shubham Farswan, Reshma Kumawat, Dipankar Sarkar, Deeksha Singh, Md. Atif Hasan, Devajyoti Mukherjee, Kaushik Sen

Abstract: We report a temperature-dependent investigation of orthoferrite TbFeO$_3$ using x-ray diffraction, DC magnetization, and Raman scattering, complemented by room-temperature x-ray photoelectron spectroscopy. X-ray diffraction reveals negative thermal expansion over 5-300 K, with a small but systematic increase in unit-cell volume upon cooling in the absence of any structural phase transition. Raman… ▽ More We report a temperature-dependent investigation of orthoferrite TbFeO$_3$ using x-ray diffraction, DC magnetization, and Raman scattering, complemented by room-temperature x-ray photoelectron spectroscopy. X-ray diffraction reveals negative thermal expansion over 5-300 K, with a small but systematic increase in unit-cell volume upon cooling in the absence of any structural phase transition. Raman scattering measurements identify the Raman-active phonon modes and show clear deviations from the conventional Klemens anharmonic decay model, particularly in phonon frequencies, indicating the presence of spin-phonon coupling. Two modes of $A_g$ and $B_{1g}$ symmetry exhibit a crossover from Gaussian-dominated line shapes at low temperatures to mixed Gaussian-Lorentzian profiles at higher temperatures, reflecting a transition from inhomogeneous broadening to lifetime-driven dynamics. High-energy Raman spectra reveal two-magnon excitations associated with the Fe sublattice, consistent with linear spin-wave theory, whose spectral weight shows only weak temperature dependence. In addition, a broad Raman mode emerging below $\sim 175$ K exhibits an order-parameter-like temperature evolution and coincides with the onset of phonon anomalies, while no corresponding strong anomaly is observed in the two-magnon response. Taken together, these results establish TbFeO$_3$ as a system with pronounced interplay among lattice dynamics, spin correlations, and emergent local magnetic-lattice anomalies. △ Less

Submitted 1 August, 2026; originally announced August 2026.

Comments: 22 pages, 19 figures

Observation of correlation-driven topological transport and robust ferromagnetism in 2D CrS$_2$

Authors: Sk Md Obaidulla, M. Nur Hasan, Dayal Das, Rafiqul Alam, Antonio Supina, Muhammad Awais Aslam, Sherif Kamal, Iva Šarić Jankovic, Aleksandar Matkovic, Christian Teichert, Atindra Nath Pal, Heike C. Herper, Marko Kralj

Abstract: The realization of correlated layered magnets hosting robust ferromagnetism with emergent topological transport remains a key challenge in quantum materials. Here we report the first catalyst-free chemical vapour deposition growth of layered 1T-CrS$_2$, establishing a highly stable vdWs ferromagnet with an out-of-plane easy-axis anisotropy and a Curie temperature above room temperature. Transport… ▽ More The realization of correlated layered magnets hosting robust ferromagnetism with emergent topological transport remains a key challenge in quantum materials. Here we report the first catalyst-free chemical vapour deposition growth of layered 1T-CrS$_2$, establishing a highly stable vdWs ferromagnet with an out-of-plane easy-axis anisotropy and a Curie temperature above room temperature. Transport measurements reveal a semimetal--insulator crossover near 80 K and pronounced negative magnetoresistance up to 350 K. A topological Hall effect emerges below 30 K, a rare signature of correlated transport in layered transition-metal dichalcogenide ferromagnets. First-principles calculations show that spin--orbit coupling gaps Dirac-like crossings, while electronic correlations reconstruct the Fermi surface by suppressing electron pockets and reducing the carrier density, enhancing momentum-dependent out-of-plane spin polarization. Magnetic measurements, supported by Heisenberg exchange calculations, reveal strong nearest-neighbour ferromagnetic exchange that stabilizes long-range ferromagnetism. Our results establish 1T-CrS$_2$ as a rare correlated 3$d$ layered ferromagnet in which electronic correlations and spin--orbit coupling cooperatively drive emergent topological transport. △ Less

Submitted 26 July, 2026; originally announced July 2026.

Comments: 10 Pages, 4 figures and additional supplementary information

Numerical exploration on unveiling the photovoltaic potential of MgXS3(X = Ti, Zr, Hf) chalcogenide perovskites

Authors: Md. Mizanur Rahman, Md. Nahid Hasan, Tanvir Ahmed, Jaker Hossain

Abstract: Lead-free chalcogenide perovskites offer a nontoxic and thermally robust path beyond Pb-based perovskite solar cells (PSCs), but their device-level behavior in realistic three-dimensional geometries remains insufficiently characterized. In this work, we investigate ZnSe/MgXS3(X = Ti, Zr, Hf)/Sb2S3 solar cell architecture where MgXS3 absorbers from the II-IV-VI chalcogenide perovskite family is emp… ▽ More Lead-free chalcogenide perovskites offer a nontoxic and thermally robust path beyond Pb-based perovskite solar cells (PSCs), but their device-level behavior in realistic three-dimensional geometries remains insufficiently characterized. In this work, we investigate ZnSe/MgXS3(X = Ti, Zr, Hf)/Sb2S3 solar cell architecture where MgXS3 absorbers from the II-IV-VI chalcogenide perovskite family is employed as the absorber layer. The device is analyzed using 3D finite-element simulations in COMSOL Multiphysics that self-consistently couple optical generation, drift-diffusion carrier transport, and heat transfer under AM 1.5G 1-sun illumination, following a fully coupled opto-electro-thermal framework. For each absorber composition, the impacts of absorber thickness, doping, and defect density are systematically investigated, and the contribution of an Sb2S3 back-surface-field (BSF) layer to carrier collection and spectral response is quantified. Under optimized conditions, MgZrS3, MgTiS3, MgHfS3-based devices achieves a simulated power conversion efficiency (PCE) of 28.18%, 26.72%, and 28.16%, respectively. The corresponding open-circuit voltage (VOC) values are 0.94 V, 0.74 V, and, 1.07 V while the short-circuit current density (JSC) values are 34.46 mA/cm2, 42.69 mA/cm2, and 29.89 mA/cm2, with fill factor (FF) values of 86.99%, 84.58%, and 88.02%, respectively. Coupled electro-thermal simulations further reveal a small spatially non-uniform steady-state temperature rise across the ultrathin cell stack, mainly governed by non-radiative recombination and Joule dissipation within the active layers. Overall, these results confirm MgXS3(X = Ti, Zr, Hf) chalcogenide perovskites as promising lead-free absorber materials and offer practical design guidance for achieving high-efficiency, thermally stable three-dimensional device architectures. △ Less

Submitted 22 July, 2026; originally announced July 2026.

Comments: 37 pages, 11 figures, 1 table

Quantized Photocurrents in Gapless Topological Matter

Authors: Byunghoon Kim, Tenzin Norden, Mohammad Yahyavi, Kaustuv Manna, Tyler A. Cochran, Zi-Jia Cheng, Xian P. Yang, Yu-Xiao Jiang, Xiangyu Luo, Payman Kazemikhah, Areeq Hasan, Vladimir N. Strocov, Sergey Shilov, Ilya Belopolski, Claudia Felser, Md Shafayat Hossain, Rohit P. Prasankumar, Guoqing Chang, M. Zahid Hasan, Prashant Padmanabhan

Abstract: The quantum Hall effect establishes that topology can fix a material response to integer multiples of fundamental constants when an energy gap isolates the relevant symmetry-protected electronic states. Whether such universal quantization can also emerge in gapless matter, where topological bands coexist with a continuum of metallic excitations, has remained a fundamental question in the field of… ▽ More The quantum Hall effect establishes that topology can fix a material response to integer multiples of fundamental constants when an energy gap isolates the relevant symmetry-protected electronic states. Whether such universal quantization can also emerge in gapless matter, where topological bands coexist with a continuum of metallic excitations, has remained a fundamental question in the field of quantum materials. Chiral topological semimetals provide a unique setting in which to explore this principle; when optical transitions are confined to a single chiral node, the resulting circular photogalvanic effect is predicted to be quantized by the topological charge of the node. In real materials, however, this nonlinear optical phenomenon has remained experimentally elusive, obscured by trivial band transitions, insufficient energy separation between node pairs, and their relative positions with respect to the Fermi level. Here we observe a quantized circular photogalvanic effect in the chiral topological semimetal Rh0.95Ni0.05Si. Band engineering via Ni substitution opens a photon-energy window dominated by interband optical transitions at the Γ-point multifold node. This allows circularly polarized near- to mid-infrared pulses to drive a helicity-odd terahertz response that manifests three hallmarks of quantization: a sharp onset, a photon-energy-independent plateau governed by the magnitude of the monopole charge, and an abrupt long-wavelength cutoff imposed by Pauli blocking. Our work thus establishes an all-optical analogue of the quantum Hall effect and a new paradigm to realize topological quantization in gapless matter. △ Less

Submitted 17 July, 2026; v1 submitted 14 July, 2026; originally announced July 2026.

Charge density wave in a band insulator

Authors: Md Shafayat Hossain, Wenhao Liu, Yuqi Zhang, Qi Zhang, Chao Lei, Nana Shumiya, Kouta Dagnino, Maksim Litskevich, Yu-Xiao Jiang, Jia-Xin Yin, Nikhil Dhale, Zi-Jia Cheng, Byunghoon Kim, Yongkai Li, Tyler A. Cochran, Xian P. Yang, Fan Zhang, Yugui Yao, Zhiwei Wang, Bing Lv, Titus Neupert, Luis Balicas, M. Zahid Hasan

Abstract: Charge density wave (CDW) implies a periodic modulation of the charge density. Typically observed in metallic systems, CDWs arise from Fermi surface instabilities, resulting in the total or partial gapping of the Fermi surface. Here, we present experimental evidence for a CDW state emerging in a band insulator which has no Fermi surface. The bulk and surface of our material platform, Bi4Br4, is ga… ▽ More Charge density wave (CDW) implies a periodic modulation of the charge density. Typically observed in metallic systems, CDWs arise from Fermi surface instabilities, resulting in the total or partial gapping of the Fermi surface. Here, we present experimental evidence for a CDW state emerging in a band insulator which has no Fermi surface. The bulk and surface of our material platform, Bi4Br4, is gapped over the entire Brillouin zone. Through topographic and spectroscopic imaging at low temperatures, we unveil an unexpected unidirectional charge modulation in Bi4Br4, breaking the lattice translation symmetry. The CDW develops at temperatures below 40 K and adds an energy gap atop the existing insulating gap of Bi4Br4. Furthermore, our transport measurements reveal nonlinear electrical conduction, a phenomenon conventionally associated with the sliding or phason mode of incommensurate CDWs. These highly unusual observations represent a new type of CDW and demand a new theoretical framework for CDWs. △ Less

Submitted 22 May, 2026; originally announced May 2026.

Comments: nature Communications (2026) in press

Simulating cavity QED with spin-orbit coupled Bose-Einstein condensates revisited

Authors: Muhammad S. Hasan, Karol Gietka

Abstract: Simulating cavity quantum electrodynamics in synthetic platforms offers a promising route to exploring light-matter interactions without real photons, while enabling the transfer of cavity-based techniques to other systems. Among such platforms, Bose-Einstein condensates with synthetic spin-orbit coupling provide a controllable setting where internal and motional degrees of freedom become coupled,… ▽ More Simulating cavity quantum electrodynamics in synthetic platforms offers a promising route to exploring light-matter interactions without real photons, while enabling the transfer of cavity-based techniques to other systems. Among such platforms, Bose-Einstein condensates with synthetic spin-orbit coupling provide a controllable setting where internal and motional degrees of freedom become coupled, mimicking aspects of cavity quantum electrodynamics. In this work, we critically assess the extent to which spin-orbit coupled Bose-Einstein condensates can emulate cavity quantum electrodynamics phenomena, with a focus on squeezing and entanglement generation. We show that spin-orbit coupled Bose-Einstein condensates can faithfully reproduce the physics of a single atom coupled to a quantized field, realizing an analogue of the quantum Rabi model but inherently fail to capture genuine collective effects characteristic of the Dicke model, such as cavity-mediated many-body entanglement. Our results clarify both the potential and the fundamental limitations of spin-orbit coupled Bose-Einstein condensates as analogue quantum simulators of cavity quantum electrodynamics, offering guidance for future strategies to generate and control non-classical states of matter in photon-free, highly tunable platforms. △ Less

Submitted 30 March, 2026; originally announced March 2026.

Comments: 10 pages, 4 figures

Long photoexcited carrier lifetime in a stable and earth-abundant zinc polyphosphide

Authors: Zhenkun Yuan, Genevieve Amobi, Shaham Quadir, Smitakshi Goswami, Guillermo L. Esparza, Gideon Kassa, Gayatri Viswanathan, Joseph T. Race, Muhammad R. Hasan, Jack R. Palmer, Sita Dugu, Yagmur Coban, Andriy Zakutayev, Obadiah G. Reid, David P. Fenning, Kirill Kovnir, Sage R. Bauers, Jifeng Liu, Geoffroy Hautier

Abstract: Halide perovskites have revolutionized optoelectronics by demonstrating that long carrier lifetime can be achieved in materials processed in relatively uncontrolled environments, whereas conventional inorganic semiconductors typically suffer from short carrier lifetime unless very carefully prepared and postprocessed. Here, we report the discovery of exceptionally long photoexcited carrier lifetim… ▽ More Halide perovskites have revolutionized optoelectronics by demonstrating that long carrier lifetime can be achieved in materials processed in relatively uncontrolled environments, whereas conventional inorganic semiconductors typically suffer from short carrier lifetime unless very carefully prepared and postprocessed. Here, we report the discovery of exceptionally long photoexcited carrier lifetime in monoclinic ZnP2, effectively bridging the carrier lifetime gap between direct-gap inorganic semiconductors and halide perovskites. Through computational screening, ZnP2 is identified as a long carrier lifetime semiconductor characterized by an unconventional polyphosphide bonding, combining covalently bonded phosphorus chains and polar-covalent Zn-P tetrahedra. Experimentally, ZnP2 crystals synthesized from low-purity precursors exhibit bright band-to-band photoluminescence at 1.49 eV and carrier lifetimes of up to 1 $μ$s. Further analysis reveals that the polyphosphide bonding of ZnP2 suppresses the formation of deep intrinsic defects, making it defect resistant. Combined with its remarkable environmental stability, ZnP2 presents a highly promising material for solar absorbers and light emitters. Our work illustrates that underexplored inorganic materials spaces with unusual chemical bonding hold great promise for discovering novel optoelectronic materials. △ Less

Submitted 31 March, 2026; v1 submitted 18 March, 2026; originally announced March 2026.

Observation of a structurally driven, reversible topological phase transition in a distorted square net material

Authors: Xian P. Yang, Chia-Hsiu Hsu, Gokul Acharya, Junyi Zhang, Md Shafayat Hossain, Tyler A. Cochran, Bimal Neupane, Zi-Jia Cheng, Santosh Karki Chhetri, Byunghoon Kim, Shiyuan Gao, Yu-Xiao Jiang, Maksim Litskevich, Jian Wang, Yuanxi Wang, Jin Hu, M. Zahid Hasan

Abstract: Topological materials hold immense promise for exhibiting exotic quantum phenomena, yet achieving controllable topological phase transitions remains challenging. Here, we demonstrate a structurally driven, reversible topological phase transition in the distorted square net material GdPS, induced via in situ potassium dosing. Using angle-resolved photoemission spectroscopy and first principles calc… ▽ More Topological materials hold immense promise for exhibiting exotic quantum phenomena, yet achieving controllable topological phase transitions remains challenging. Here, we demonstrate a structurally driven, reversible topological phase transition in the distorted square net material GdPS, induced via in situ potassium dosing. Using angle-resolved photoemission spectroscopy and first principles calculations, we demonstrate a cascade of topological phases in the sub-surface P layer: from a large, topologically trivial band gap to a gapless Dirac cone state with a 2 eV dispersion, and finally to a two-dimensional topological insulator as inferred from theory. This evolution is driven by subtle structural distortions in the first P layer caused by potassium adsorption, which in turn contribute to the band gap closure and topological phase transition. Furthermore, the ability to manipulate the topology of a sub-surface layer in GdPS offers a unique route for exploring and controlling topological states in bulk materials. △ Less

Submitted 19 February, 2026; v1 submitted 3 February, 2026; originally announced February 2026.

Comments: Accepted by PRL

Computational Design of Metal-Free Porphyrin Dyes for Sustainable Dye-Sensitized Solar Cells Informing Energy Informatics and Decision Support

Authors: Md Mahmudul Hasan, Chiara Bordin, Fairuz Islam, Tamanna Tasnim, Md. Athar Ishtiyaq, Md. Tasin Nur Rahim, Dhrubo Roy

Abstract: This study aims to evaluate the optoelectronic properties of metal free porphyrin-based D-$π$-A dyes via in-silico performance investigation notifying energy informatics and decision support. To develop novel organic dyes, three acceptor/anchoring groups and five donating groups were introduced to strategic positions of the base porphyrin structure, resulting in a total of fifteen dyes. The single… ▽ More This study aims to evaluate the optoelectronic properties of metal free porphyrin-based D-$π$-A dyes via in-silico performance investigation notifying energy informatics and decision support. To develop novel organic dyes, three acceptor/anchoring groups and five donating groups were introduced to strategic positions of the base porphyrin structure, resulting in a total of fifteen dyes. The singlet ground state geometries of the dyes were optimized utilizing density functional theory (DFT) with B3LYP and the excited state optical properties were explored through time-dependent DFT (TD-DFT) using the PCM model with tetrahydrofuran (THF) as solvent. Both DFT and TD-DFT calculations were carried out using the 6-311G(d,p) basis set. The HOMO energy levels of almost all the modified dyes are lower than the redox potential of I$^-$/I$3^-$ and LUMO energy levels are higher than the conduction band of TiO$2$. The absorption maxima values ranged from 690.64 to 975.55 nm. The dye N1 using triphenylamine group as donor and p-ethynylbenzoic acid group as acceptor, showed optimum optoelectronic properties ($ΔG{reg}=-9.73$ eV, $ΔG{inj}=7.18$ eV, $V_{OC}=1.47$ V and $J_{SC}=15.03$ mA/cm$^2$) with highest PCE 14.37%, making it the best studied dye. This newly modified organic dye with enhanced PCE is remarkably effective for the dye-sensitized solar cells (DSSC) industry. Beyond materials discovery, this study highlights the role of high-performance computing in enabling predictive screening of dye candidates and generating performance indicators (HOMO-LUMO gaps, absorption spectra, charge transfer free energies, photovoltaic metrics). These outputs can serve as key parameters for energy informatics and system modelling. △ Less

Submitted 22 December, 2025; originally announced December 2025.

Comments: 33 pages, 5 figures, 6 tables

Spin Reorientation Driven Renormalization of Spin-Phonon Coupling in Fe$_4$GeTe$_2$

Authors: Riju Pal, Md. Nur Hasan, Chumki Nayak, Mrinal Deka, Nastaran Salehi, Manuel Pereiro, Suchanda Mondal, Abhishek Misra, Achintya Singha, Prabhat Mandal, Debjani Karmakar, Atindra Nath Pal

Abstract: Quasi-2D van der Waals ferromagnet Fe$_4$GeTe$_2$, featuring the simultaneous presence of high Curie temperature ($T_\mathrm{C}$ $\sim 270$ K) and a spin-reorientation transition at $T_\mathrm{SR}$ $\sim 110$ K, is a rare system where strong interplay of spin dynamics, lattice vibrations, and electronic structure leads to a wide range of interesting phenomena. Here, we investigate the lattice resp… ▽ More Quasi-2D van der Waals ferromagnet Fe$_4$GeTe$_2$, featuring the simultaneous presence of high Curie temperature ($T_\mathrm{C}$ $\sim 270$ K) and a spin-reorientation transition at $T_\mathrm{SR}$ $\sim 110$ K, is a rare system where strong interplay of spin dynamics, lattice vibrations, and electronic structure leads to a wide range of interesting phenomena. Here, we investigate the lattice response of exfoliated Fe$_4$GeTe$_2$ nanoflakes using temperature-dependent Raman spectroscopy. Polarization-resolved measurements reveal that, while one Raman mode exhibits a purely out-of-plane character, the rest display mixed symmetry, reflecting interlayer vibrational nonuniformity and symmetry-driven mode degeneracies. Below $T_\mathrm{C}$, phonons harden, and the linewidth narrows, consistent with reduced anharmonicity, while across the spin reorientation transition at $T_\mathrm{SR}$ they display anomalous softening, linewidth broadening, and a peak in lifetime, which are signatures of strengthened spin-phonon coupling. Complementary DFT+DMFT calculations and atomistic spin dynamical simulations reveal temperature-dependent spin excitations whose energies overlap with the Raman-active phonons, providing a natural route for the observed magnon-phonon interaction. Together, these insights establish Fe$_4$GeTe$_2$ as a versatile platform for exploring intertwined spin, lattice, and electronic degrees of freedom, with relevance for dynamic spintronic and magneto-optic functionalities near technologically meaningful temperatures. △ Less

Submitted 20 December, 2025; originally announced December 2025.

Comments: Main Text: 10 pages, 4 figures; Supplementary Information: 31 pages, 27 figures

Toward Unified Interphase Engineering: The Solid-Electrolyte Interphase in Batteries and Supercapacitors

Authors: Mehedi Hasan, Ishtiaq Murshed, Khayrul Islam, A. K. M. Masud

Abstract: The development of next-generation electrochemical energy storage requires devices that combine the high energy density of batteries with the power capability and long cycle life of supercapacitors. However, the interfacial phenomena governing performance in these systems remain poorly unified. The solid-electrolyte interphase (SEI), a nanoscale film formed by electrolyte decomposition, is well st… ▽ More The development of next-generation electrochemical energy storage requires devices that combine the high energy density of batteries with the power capability and long cycle life of supercapacitors. However, the interfacial phenomena governing performance in these systems remain poorly unified. The solid-electrolyte interphase (SEI), a nanoscale film formed by electrolyte decomposition, is well studied in batteries but its counterpart in supercapacitors has received limited systematic investigation despite growing experimental evidence. This review argues that SEI formation is a universal electrochemical process that occurs whenever electrode potentials drive electron transfer into electrolyte orbitals beyond their stability limits, independent of whether charge storage is Faradaic or non-Faradaic. Differences between battery SEIs and supercapacitor interphases arise mainly from operating conditions, not fundamental chemistry. Engineered interphases created through electrolyte additives, protective coatings, or surface functionalization suppress leakage currents, improve capacitance retention, and enable stable high-voltage operation. By identifying shared mechanisms and establishing transferable design rules, this unified framework provides a foundation for predictive interphase engineering that supports long-lived, high-performance energy-storage technologies. △ Less

Submitted 28 November, 2025; originally announced November 2025.

Curvature-Dependent Polarity of Interfacial Energy Flow in Functionalized CNT Polymer Nanocomposites: A Reactive Molecular Dynamics Perspective

Authors: Mehedi Hasan, Khayrul Islam, Michael T. Kio, AKM Masud

Abstract: Carbon nanotube (CNT)-polymer composites are widely engineered using surface coatings and chemical treatments to improve interfacial bonding and load transfer. It has been suggested in the nanocomposite literature that nanotube curvature, in conjunction with surface functionalization such as polydopamine (PDA) coating, could serve as an additional control knob for tuning interfacial bonding and en… ▽ More Carbon nanotube (CNT)-polymer composites are widely engineered using surface coatings and chemical treatments to improve interfacial bonding and load transfer. It has been suggested in the nanocomposite literature that nanotube curvature, in conjunction with surface functionalization such as polydopamine (PDA) coating, could serve as an additional control knob for tuning interfacial bonding and energy dissipation in polymer-CNT systems. While experimental and simulation studies have demonstrated the benefits of PDA functionalization, the fundamental mechanism by which nanotube curvature modulates interfacial energy flow and mechanical polarity remains unresolved. This gap is sharpened by a persistent paradox: identical PDA functionalization strengthens some CNT-polymer systems while weakening others, a curvature-dependent inconsistency that has remained unexplained. Here, we employ reactive molecular dynamics (ReaxFF) simulations to resolve how curvature and PDA functionalization jointly govern interfacial energy evolution in CNT-polyvinyl alcohol (PVA) nanocomposites. Our investigation reveals that curvature and PDA functionalization jointly produce opposite regimes of interfacial energy flow: high-curvature CNTs generate dissipative, frictional interphases, whereas low-curvature CNTs confine energy in rigid, cohesive shells. This polarity inversion originates from a curvature-induced transition in PDA adsorption geometry that transforms the interphase from an energy-releasing to an energy-storing configuration. These results establish curvature as a fundamental design parameter for engineering polymer-nanotube interfaces, offering a predictive route to tune interfacial energy flow, mechanical resilience, and transport properties beyond the limits of conventional chemical functionalization. △ Less

Submitted 23 November, 2025; originally announced November 2025.

A Dual-Memory Ferroelectric Transistor Emulating Synaptic Metaplasticity for High-Speed Reservoir Computing

Authors: Yifan Wang, Muhammad Sakib Shahriar, Salma Soliman, Noah Vaillancourt, Lance Fernandes, Andrea Padovani, Asif Islam Khan, Md Sakib Hasan, Raisul Islam

Abstract: The exponential growth of edge artificial intelligence demands material-focused solutions to overcome energy consumption and latency limitations when processing real-time temporal data. Physical reservoir computing (PRC) offers an energy-efficient paradigm but faces challenges due to limited device scalability and reconfigurability. Additionally, reservoir and readout layers require memory of diff… ▽ More The exponential growth of edge artificial intelligence demands material-focused solutions to overcome energy consumption and latency limitations when processing real-time temporal data. Physical reservoir computing (PRC) offers an energy-efficient paradigm but faces challenges due to limited device scalability and reconfigurability. Additionally, reservoir and readout layers require memory of different timescales, short-term and long-term respectively - a material challenge hindering CMOS-compatible implementations. This work demonstrates a CMOS-compatible ferroelectric transistor using hafnium-zirconium-oxide (HZO) and silicon, enabling dual-memory operation. This system exhibits non-volatile long-term memory (LTM) from ferroelectric HZO polarization and volatile short-term memory (STM) from engineered non-quasi-static (NQS) channel-charge relaxation driven by gate-source/drain overlap capacitance. Ferroelectric polarization acts as non-volatile programming of volatile dynamics: by modulating threshold voltage, the ferroelectric state deterministically switches the NQS time constant and computational behavior between paired-pulse facilitation (PPF) and depression (PPD). This establishes a generalizable material-design principle applicable to diverse ferroelectric-semiconductor heterostructures, extending beyond silicon to oxide semiconductors and heterogeneously-integrated systems. The device solves second-order nonlinear tasks with 3.69 x 10^-3 normalized error using only 16 reservoir states - ~5x reduction - achieving 20 us response time (~1000x faster) and 1.5 x 10^-7 J energy consumption, providing an immediately manufacturable pathway for neuromorphic hardware and energy-efficient edge intelligence. △ Less

Submitted 10 November, 2025; originally announced November 2025.

Stability Criteria and Optoelectronic Properties of Mg3ZBr3 (Z = As, Sb, Bi) Perovskites for Evaluating the Performance in PIN Photo Diode

Authors: Md Mohiuddin, Mohammed Mehedi Hasan, Alamgir Kabir

Abstract: The toxicity and stability issues of lead-based perovskites motivate the search for non-toxic, durable alternatives. This work examines lead-free $\mathrm{Mg_3ZBr_3}$ ($Z=\mathrm{As,Sb,Bi}$) halide perovskites as optoelectronic materials, with emphasis on $\mathrm{Mg_3AsBr_3}$ and $\mathrm{Mg_3SbBr_3}$. First-principles calculations establish cubic $Pm\bar{3}m$ frameworks stabilized by strong Mg--… ▽ More The toxicity and stability issues of lead-based perovskites motivate the search for non-toxic, durable alternatives. This work examines lead-free $\mathrm{Mg_3ZBr_3}$ ($Z=\mathrm{As,Sb,Bi}$) halide perovskites as optoelectronic materials, with emphasis on $\mathrm{Mg_3AsBr_3}$ and $\mathrm{Mg_3SbBr_3}$. First-principles calculations establish cubic $Pm\bar{3}m$ frameworks stabilized by strong Mg--Br linkages, and indirect band gaps of $2.0645\,\mathrm{eV}$ for $\mathrm{Mg_3AsBr_3}$ and $1.6533\,\mathrm{eV}$ for $\mathrm{Mg_3SbBr_3}$ obtained using hybrid functionals. Optical spectra show a rapid rise in absorption above the gap and an increasing static dielectric response along $\mathrm{As}\rightarrow\mathrm{Sb}\rightarrow\mathrm{Bi}$, indicating strengthened light--matter coupling. Phonon dispersions lack imaginary branches, confirming dynamical stability, and exhibit large mode anharmonicity (Grüneisen signatures) consistent with soft-lattice heat transport. Moving down the pnictogen series expands the lattice and lowers the Goldschmidt tolerance factor, while enhanced pnictogen--Br $p$-orbital hybridization and stereochemically active $n\mathrm{s}^{2}$ lone pairs (Sb, Bi) narrow the band gap and increase the optical dielectric response. Elastic analyses confirm Born stability and moderate stiffness, with Hill-averaged bulk moduli decreasing from approximately $44\,\mathrm{GPa}$ ($\mathrm{Mg_3AsBr_3}$) to $35\,\mathrm{GPa}$ ($\mathrm{Mg_3BiBr_3}$). Drift--diffusion $p$--$i$--$n$ simulations qualitatively track band-edge-limited spectra, aligning with the computed gaps. Together, these results position these materials as promising lead-free candidates for stable thin-film photodiode and photovoltaic applications. △ Less

Submitted 21 October, 2025; originally announced October 2025.

Comments: This manuscript has been submitted to ACS Energy Materials for possible publication

Journal ref: ACS Omega 2026

Alloying to Tune the Bandgap of the AM2Pn2 Zintl Compounds

Authors: Andrew Pike, Zhenkun Yuan, Muhammad Rubaiat Hasan, Smitakshi Goswami, Krishanu Samanta, Miguel I. Gonzalez, Jifeng Liu, Kirill Kovnir, Geoffroy Hautier

Abstract: The AM2Pn2 Zintl compounds are a large class of semiconductor materials that have a wide range of bandgaps and are mostly stable in the same crystal structure. Representative compounds BaCd2P2 and CaZn2P2 have recently been found to exhibit high visible light absorption and long carrier lifetime. Here we use high throughput first-principles calculations to study AM2Pn2 alloys for applications as t… ▽ More The AM2Pn2 Zintl compounds are a large class of semiconductor materials that have a wide range of bandgaps and are mostly stable in the same crystal structure. Representative compounds BaCd2P2 and CaZn2P2 have recently been found to exhibit high visible light absorption and long carrier lifetime. Here we use high throughput first-principles calculations to study AM2Pn2 alloys for applications as tandem top cell absorbers (i.e., bandgaps around 1.8 eV) and far infrared detector materials (i.e., bandgaps lower than 0.5 eV). Using a first-principles computational screening workflow for assessing stability and electronic structure of alloys, we identify several promising candidates. These include Ca(Cd0.8Mg0.2)2P2 with a suitable direct bandgap for use in tandem top cells on silicon bottom cells and SrCd2(Sb1-xBix)2 for far infrared detectors. We demonstrate that alloys of AM2Pn2 materials can be realized by experimentally synthesizing Ca(Zn0.8Mg0.2)2P2. △ Less

Submitted 2 October, 2025; v1 submitted 30 September, 2025; originally announced October 2025.

Comments: 43 pages, 13 figures

Superfluid-Mott transition in a frustrated triangular optical lattice

Authors: Mehedi Hasan, Luca Donini, Sompob Shanokprasith, Daniel Braund, Tobias Marozsak, Moritz Epping, Daniel Reed, Max Melchner, Tiffany Harte, Ulrich Schneider

Abstract: Geometric frustration can significantly increase the complexity and richness of many-body physics and, for instance, suppress antiferromagnetic order in quantum magnets. Here, we employ ultracold bosonic $^{39}$K atoms in a triangular optical lattice to study geometric frustration by stabilizing the gas at the frustrated upper band edge using negative absolute temperatures. We find that geometric… ▽ More Geometric frustration can significantly increase the complexity and richness of many-body physics and, for instance, suppress antiferromagnetic order in quantum magnets. Here, we employ ultracold bosonic $^{39}$K atoms in a triangular optical lattice to study geometric frustration by stabilizing the gas at the frustrated upper band edge using negative absolute temperatures. We find that geometric frustration suppresses the critical interaction strength for the (chiral-)superfluid to Mott insulator ($χ$-SF-MI) quantum phase transition by a factor of 2.7(3) and furthermore changes the critical dynamics of the transition. Although the emergence of coherence during fast ramps from MI to the ($χ$-)SF regime is continuous in both cases, for ramps longer than a few tunnelling times, significant differences emerge. In the \frs case, no long-range order emerges on the studied timescales, highlighting a significantly reduced rate or even saturation of the emerging coherence. This work opens the door to quantum simulations of frustrated systems that are often intractable by classical simulations. △ Less

Submitted 24 September, 2025; originally announced September 2025.

Comments: 7 pages, 4 figures, plus Methods

CaCd$_2$P$_2$: A Visible-Light Absorbing Zintl Phosphide Stable under Photoelectrochemical Water Oxidation

Authors: Guillermo L. Esparza, Zhenkun Yuan, Muhammad Rubaiat Hasan, Yagmur Coban, Gideon Kassa, Vivek Shastry Devalla, Tejas Nivarty, Jack R. Palmer, Jifeng Liu, Kirill Kovnir, Geoffroy Hautier, David P Fenning

Abstract: A key bottleneck to solar fuels is the absence of stable and strongly absorbing photoelectrode materials for the oxygen evolution reaction (OER). Modern approaches generally trade off between stable but weakly absorbing materials, such as wide bandgap oxides, or strongly absorbing materials that rely on encapsulation for stability and are weakly catalytic, such as the III-V family of semiconductor… ▽ More A key bottleneck to solar fuels is the absence of stable and strongly absorbing photoelectrode materials for the oxygen evolution reaction (OER). Modern approaches generally trade off between stable but weakly absorbing materials, such as wide bandgap oxides, or strongly absorbing materials that rely on encapsulation for stability and are weakly catalytic, such as the III-V family of semiconductors. Of interest are materials like transition metal phosphides, such as FeP$_2$, that are known to undergo beneficial in situ surface transformations in the oxidative environment of OER, though stability has remained a primary hurdle. Here we report on CaCd$_2$P$_2$, a Zintl phase visible-light absorber with favorable 1.6 eV bandgap, that we identified using high-throughput computational screening. Using a combination of photoelectrochemical measurements, microscopy, and spectroscopy, we show that CaCd$_2$P$_2$ undergoes a light-stabilized surface transformation that renders it stable under alkaline OER conditions. We also show that the well known OER catalyst CoPi can act as a stable co-catalyst in synergy with the \textit{in-situ} CaCd$_2$P$_2$ surface. The light-induced stabilization that CaCd$_2$P$_2$ displays is in sharp contrast to the photocorrosion commonly observed in visible light-absorbing photoelectrodes. The broader AM$_2$P$_2$ family of Zintl phases offers a significant opportunity to explore stabilizing interface chemistry and re-design the manner in which low-bandgap semiconductors are used for photoelectrochemical energy conversion. △ Less

Submitted 11 September, 2025; originally announced September 2025.

Journal ref: Adv. Energy Mater. 15, 202505089 (2025)

Numerical Simulation of Lead-Free Absorbers in 2D Dion-Jacobson Phase Perovskite Solar Cells Using SCAPS-1D: Towards 41% Efficiency

Authors: Md. Meraz Hasan, Pallab Chakraborty, Fahim Tanvir, Subah Tahsin, Mostafizur Rahaman

Abstract: With the rapid advancement of photovoltaic science, there has been an increasing focus on the development of environment-friendly and structurally advanced perovskite solar cells (PSCs). In this context, this study investigates an architectural configuration employing 2D Dion-Jacobson phase perovskites as both electron and hole transport layers within a 2D/absorber/2D structure. The primary object… ▽ More With the rapid advancement of photovoltaic science, there has been an increasing focus on the development of environment-friendly and structurally advanced perovskite solar cells (PSCs). In this context, this study investigates an architectural configuration employing 2D Dion-Jacobson phase perovskites as both electron and hole transport layers within a 2D/absorber/2D structure. The primary objective is to identify optimal absorber materials and enhance the overall efficiency of the device. While the reduction of lead content remains a significant challenge in PSC development, the present work focuses on the evaluation of seven lead-free absorber materials: MASnBr3, Sr3PI3/Sr3SbI3, p-CuBi2O4, p-Si, CH3NH3SnI3, Sb2Se3, and CZTSSe. These materials were assessed in the context of an FTO/PeDAMA8Pb6I19/IDL1/absorber/IDL2/PeDAMA2Pb3I10/C architecture utilizing SCAPS-1D simulation software. The study includes a comprehensive analysis of band alignment, pre-optimization screening, and performance optimization through the adjustment of absorber thickness, doping levels, and defect densities. Additionally, the temperature sensitivity and the substitution of the FTO layer with ITO, IZO, and MZO were also investigated. The simulation results indicated that Sb2Se3 and CZTSSe achieved the highest efficiencies of 41.00% and 41.19%, respectively. Furthermore, MZO was identified as a strong candidate for replacing FTO, maintaining consistent performance across all absorber types analyzed. Overall, this study provides a comparative framework for the material selection within layered PSC architectures and significantly contributes to the advancement of stable, efficient, and lead-free photovoltaic technologies. △ Less

Submitted 18 August, 2025; originally announced August 2025.

Atomic perspective on the topological magnetism in kagome metal Co3Sn2S2

Authors: Guowei Liu, Wei Song, Titus Neupert, M. Zahid Hasan, Hanbin Deng, Jia-Xin Yin

Abstract: Topological quantum materials with kagome lattices have attracted intense interest due to their unconventional electronic structures, which exhibit nontrivial topology, anomalous magnetism, and electronic correlations. Among these, Co3Sn2S2 stands out as a prototypical kagome metal, uniquely combining intrinsic ferromagnetism with topologically nontrivial electronic states. This perspective presen… ▽ More Topological quantum materials with kagome lattices have attracted intense interest due to their unconventional electronic structures, which exhibit nontrivial topology, anomalous magnetism, and electronic correlations. Among these, Co3Sn2S2 stands out as a prototypical kagome metal, uniquely combining intrinsic ferromagnetism with topologically nontrivial electronic states. This perspective presents a systematic overview of recent advances in studying kagome metal Co3Sn2S2 achieved through scanning tunneling microscopy. We begin by introducing different methodologies for surface identification and propose using designer layer-selective chemical markers for conclusive surface identification. We then discuss the Berry curvature induced flat band orbital magnetism and the associated unconventional Zeeman effect. Furthermore, we explore boundary states arising from Weyl topology and analyze challenges in detecting Fermi arcs via quasiparticle interference patterns and in uncovering the topological aspect of the edge states. Finally, we review recent observations of spin-orbit-coupled quantum impurity states through spin-polarized tunneling spectroscopy, as well as their connection to Weyl topology and flat band magnetism. We also provide in-depth analysis and constructive comments on the limitations of the current research approach. This review highlights the critical role of scanning tunneling microscopy in unraveling the intricate interplay between topology, magnetism, and correlations at the atomic scale, and the methodology discussed here can be applied to study other topological quantum materials in general. △ Less

Submitted 14 August, 2025; originally announced August 2025.

Comments: To appear in Quantum Frontiers (2025)

Group theory method for extracting order parameters from scanning tunneling microscopy data

Authors: Julian Ingham, Yu-Xiao Jiang, M. Zahid Hasan, Harley D. Scammell

Abstract: Scanning tunneling microscopy (STM) is a powerful local probe of correlated electronic states. Here we present a group theoretical framework for the analysis of STM data, filtering STM images into components which provide a real space mapping of the local symmetry properties of the underlying density of states. Using this formalism, we show that certain kinds of symmetry breaking are impossible to… ▽ More Scanning tunneling microscopy (STM) is a powerful local probe of correlated electronic states. Here we present a group theoretical framework for the analysis of STM data, filtering STM images into components which provide a real space mapping of the local symmetry properties of the underlying density of states. Using this formalism, we show that certain kinds of symmetry breaking are impossible to resolve in the first Brillouin zone, due to symmetry restrictions we term ``Bragg peak extinctions'' in analogy with related ideas in x-ray crystallography. We show extinct patterns of symmetry breaking can be resolved using sub-unit cell structure, and develop methodological details for the accurate extraction of this symmetry information. We illustrate our results on synthetic STM data for $2\times 2$ charge density waves on the kagome lattice, and on topographic data for kagome metal ScV$_6$Sn$_6$. Our results provide a powerful method for extracting symmetry insights from STM data, and provide constraints on when and how certain ground states are experimentally observable. △ Less

Submitted 13 August, 2025; originally announced August 2025.

Comments: 6+29 pages; 4+11 figures

Beyond von Mises Truss Models: Emergent Bistability in Mechanical Metamaterials

Authors: Md Nahid Hasan, Taylor E. Greenwood, Sharat Paul, Bolei Deng, Qihan Liu, Yong Lin Kong, Pai Wang

Abstract: We observe and analyze the phenomenon of bistability emergent from cooperative stiffening in hyper-elastic metamaterials. Using experimental and numerical results of identical geometric designs, we show evidence that a single unit is unistable while combining two units can result in bistability. Our study demonstrates that the von Mises truss model cannot describe such emergent behavior. Hence, we… ▽ More We observe and analyze the phenomenon of bistability emergent from cooperative stiffening in hyper-elastic metamaterials. Using experimental and numerical results of identical geometric designs, we show evidence that a single unit is unistable while combining two units can result in bistability. Our study demonstrates that the von Mises truss model cannot describe such emergent behavior. Hence, we construct a novel and simple analytical model to explain this phenomenon. △ Less

Submitted 1 July, 2025; originally announced July 2025.

BaCd2P2: a promising impurity-tolerant counterpart of GaAs for photovoltaics

Authors: Gideon Kassa, Zhenkun Yuan, Muhammad R. Hasan, Guillermo L. Esparza, David P. Fenning, Geoffroy Hautier, Kirill Kovnir, Jifeng Liu

Abstract: BaCd2P2 (BCP) has been recently identified as a new solar absorber with promising optoelectronic properties. This work demonstrates that, despite having a low precursor purity (98.90% to 99.95%), synthesized BCP samples exhibit a promising photoconductive carrier lifetime up to 300 ns, an implied open-circuit voltage exceeding 1 V, and photoluminescence quantum yield in the order of 0.2%, comparab… ▽ More BaCd2P2 (BCP) has been recently identified as a new solar absorber with promising optoelectronic properties. This work demonstrates that, despite having a low precursor purity (98.90% to 99.95%), synthesized BCP samples exhibit a promising photoconductive carrier lifetime up to 300 ns, an implied open-circuit voltage exceeding 1 V, and photoluminescence quantum yield in the order of 0.2%, comparable to a high-purity single-crystalline GaAs wafer. To better understand the underlying mechanisms of BCP's promising properties, its tolerance to intrinsic defects and extrinsic impurities is investigated using first-principles defect modeling and compared with that of the well-studied GaAs. The results show that the nonradiative recombination rates induced by dominant deep-level intrinsic antisite defects are lower in BCP than in GaAs under typical growth conditions. Further exploration of the impact of transition metal impurities in the raw materials used to make BCP and impurities introduced during its synthesis shows that most of these do not form deep-level nonradiative recombination centers. As an impurity-tolerant counterpart of GaAs, BCP demonstrates great potential to improve the cost-to-performance ratio of photovoltaics. △ Less

Submitted 7 April, 2026; v1 submitted 25 June, 2025; originally announced June 2025.

Comments: For DFT calculation and PL fitting code, see https://github.com/gideon116/BaCd2P2-aPIT-counterpart-of-GaAs-for-PVs

Observation of a spin-textured nematic Kondo lattice

Authors: Yu-Xiao Jiang, Zi-Jia Cheng, Qiaozhi Xu, Md Shafayat Hossain, Xian P. Yang, Jia-Xin Yin, Maksim Litskevich, Tyler A. Cochran, Byunghoon Kim, Eduardo Miranda, Sheng Ran, Rafael M. Fernandes, M. Zahid Hasan

Abstract: The Kondo lattice mode, as one of the most fundamental models in condensed matter physics, has been employed to describe a wide range of quantum materials such as heavy fermions, transition metal dichalcogenides and two-dimensional Moire systems. Discovering new phases on Kondo lattice and unveiling their mechanisms are crucial to the understanding of strongly correlated systems. Here, in a layere… ▽ More The Kondo lattice mode, as one of the most fundamental models in condensed matter physics, has been employed to describe a wide range of quantum materials such as heavy fermions, transition metal dichalcogenides and two-dimensional Moire systems. Discovering new phases on Kondo lattice and unveiling their mechanisms are crucial to the understanding of strongly correlated systems. Here, in a layered Kondo magnet USbTe, we observe a spin-textured nematic state and visualize a heavy electronic liquid-crystal phase. Employing scanning tunneling microscopy and spectroscopy (STM/STS), we visualize a tetragonal symmetry breaking of heavy electronic states around the Fermi level. Through systematically investigating the temperature and energy dependence of spectroscopic data, we find that the nematic state coincides with the formation of heavy quasi-particles driven by band hybridization. Remarkably, using spin polarized STM, we demonstrate that the nematic state is spin polarized, which not only suggests its intrinsically electronic nature, but also represents the unique magnetic texture of nematic heavy fermions. Our findings unveil a novel correlation-mediated order whose mechanism is inherently tied to Kondo-lattice physics. The observation of heavy nematic states enriches the phase diagram of correlated systems and provides a rare platform to explore the interplay of Kondo physics, spontaneous symmetry breaking and quantum criticality. △ Less

Submitted 19 June, 2025; originally announced June 2025.

Dynamical electronic correlation and chiral magnetism in van der Waals magnet Fe4GeTe2

Authors: Md. Nur Hasan, Nastaran Salehi, Felix Sorgenfrei, Anna Delin, Igor Di Marco, Anders Bergman, Manuel Pereiro, Patrik Thunström, Olle Eriksson, Debjani Karmakar

Abstract: Among the quasi-2D van der Waals magnetic systems, Fe4GeTe2 imprints a profound impact due to its near-room temperature ferromagnetic behaviour and the complex magnetothermal phase diagram exhibiting multiple phase transformations, as observed from magnetization and magnetotransport measurements. A complete analysis of these phase transformations in the light of electronic correlation and its impa… ▽ More Among the quasi-2D van der Waals magnetic systems, Fe4GeTe2 imprints a profound impact due to its near-room temperature ferromagnetic behaviour and the complex magnetothermal phase diagram exhibiting multiple phase transformations, as observed from magnetization and magnetotransport measurements. A complete analysis of these phase transformations in the light of electronic correlation and its impact on the underlying magnetic interactions remain unattended in the existing literature. Using first-principles methodologies, incorporating the dynamical nature of electron correlation, we have analysed the interplay of the direction of magnetization in the easy-plane and easy-axis manner with the underlying crystal symmetry, which reveals the opening of a pseudogap feature beyond the spin-reorientation transition (SRT) temperature. The impact of dynamical correlation on the calculated magnetic circular dichroism and x-ray absorption spectrum of the L-edge of the Fe atoms compared well with the existing experimental observations. The calculated intersite Heisenberg exchange interactions display a complicated nature, depending upon the pairwise interactions among the two inequivalent Fe sites, indicating a RKKY-like behaviour of the magnetic interactions. We noted the existence of significant anisotropic and antisymmetric exchanges interactions, resulting into a chirality in the magnetic behaviour of the system. Subsequent investigation of the dynamical aspects of magnetism in Fe4GeTe2 and the respective magnetothermal phase diagram reveal that the dynamical nature of spins and the decoupling of the magnetic properties for both sites of Fe is crucial to explain all the experimentally observed phase transformations. △ Less

Submitted 15 April, 2025; originally announced April 2025.

Comments: Accepted for publication as a Regular Article in Physical Review B

Nonlocality-enabled inverse design of Dirac-type and higher-order degeneracies for traveling and evanescent waves in phononic crystals

Authors: Sharat Paul, Md Nahid Hasan, Pai Wang

Abstract: We propose complete tailoring procedures with analytical precision for band degeneracies in one-dimensional (1D) nonlocal phononic crystals, focusing on the role of beyond-nearest-neighbor (BNN) interactions. Unlike trivial Dirac cones at either the center or boundary of Brillouin zone (BZ), we demonstrate non-trivial Dirac-type and higher-order band crossings at any desirable wave number within t… ▽ More We propose complete tailoring procedures with analytical precision for band degeneracies in one-dimensional (1D) nonlocal phononic crystals, focusing on the role of beyond-nearest-neighbor (BNN) interactions. Unlike trivial Dirac cones at either the center or boundary of Brillouin zone (BZ), we demonstrate non-trivial Dirac-type and higher-order band crossings at any desirable wave number within the BZ by tuning BNN interactions. Our analyses show that odd-indexed BNN interactions determine the quantity and wave number of degeneracy points, while even-indexed BNN interactions primarily affect the frequency. Moreover, we discover new evanescent wave modes and associated degeneracies in the complex-valued wave number. In addition, we study a varieties of spatial-temporal response patterns in time-domain simulations for the interplay between traveling and localized modes at the propagating and evanescent degeneracies. △ Less

Submitted 26 March, 2025; originally announced March 2025.

Superconductivity and a van Hove singularity confined to the surface of a topological semimetal

Authors: Md Shafayat Hossain, Rajibul Islam, Zi-Jia Cheng, Zahir Muhammad, Qi Zhang, Zurab Guguchia, Jonas A. Krieger, Brian Casas, Yu-Xiao Jiang, Maksim Litskevich, Xian P. Yang, Byunghoon Kim, Tyler A. Cochran, Ilias E. Perakis, Fei Xue, Mehdi Kargarian, Weisheng Zhao, Luis Balicas, M. Zahid Hasan

Abstract: The interplay between electronic topology and superconductivity is the subject of great current interest in condensed matter physics. For example, superconductivity induced on the surface of topological insulators is predicted to be triplet in nature, while the interplay between electronic correlations and topology may lead to unconventional superconductivity as in twisted bilayer graphene. Here,… ▽ More The interplay between electronic topology and superconductivity is the subject of great current interest in condensed matter physics. For example, superconductivity induced on the surface of topological insulators is predicted to be triplet in nature, while the interplay between electronic correlations and topology may lead to unconventional superconductivity as in twisted bilayer graphene. Here, we unveil an unconventional two-dimensional superconducting state in the recently discovered Dirac nodal line semimetal ZrAs2 which is exclusively confined to the top and bottom surfaces within the crystal's ab plane. As a remarkable consequence of this emergent state, we observe a Berezinskii-Kosterlitz-Thouless (BKT) transition, the hallmark of two-dimensional superconductivity. Notably, this is the first observation of a BKT transition on the surface of a three-dimensional system. Furthermore, employing angle-resolved photoemission spectroscopy and first-principles calculations, we find that these same surfaces also host a two-dimensional van Hove singularity near the Fermi energy. The proximity of van Hove singularity to the Fermi level leads to enhanced electronic correlations contributing to the stabilization of superconductivity at the surface of ZrAs2, a unique phenomenon among topological semimetals. The surface-confined nature of the van Hove singularity, and associated superconductivity, realized for the first time, opens new avenues to explore the interplay between low-dimensional quantum topology, correlations, and superconductivity in a bulk material without resorting to the superconducting proximity effect. △ Less

Submitted 13 February, 2025; originally announced February 2025.

Comments: in press

Journal ref: Nature Communications volume 16, Article number: 3998 (2025)

A Map of the Zintl AM2Pn2 Compounds: Influence of Chemistry on Stability and Electronic Structure

Authors: Andrew Pike, Zhenkun Yuan, Gideon Kassa, Muhammad R Hasan, Smitakshi Goswami, Sita Dugu, Shaham Quadir, Andriy Zakutayev, Sage Bauers, Kirill Kovnir, Jifeng Liu, Geoffroy Hautier

Abstract: The AM2Pn2 (A= Ca, Sr, Ba, Yb, Mg; M= Mn, Zn, Cd, Mg; and Pn=N, P, As, Sb, Bi) family of Zintl phases has been known as thermoelectric materials and has recently gained much attention for highly promising materials for solar absorbers in single junction and tandem solar cells. In this paper we will, from first-principles, explore the entire family of AM2Pn2 compounds in terms of their ground state… ▽ More The AM2Pn2 (A= Ca, Sr, Ba, Yb, Mg; M= Mn, Zn, Cd, Mg; and Pn=N, P, As, Sb, Bi) family of Zintl phases has been known as thermoelectric materials and has recently gained much attention for highly promising materials for solar absorbers in single junction and tandem solar cells. In this paper we will, from first-principles, explore the entire family of AM2Pn2 compounds in terms of their ground state structure, thermodynamic stability, and electronic structure. We also perform photoluminescence spectroscopy on bulk powder and thin film samples to verify our results, including the first measurements of the bandgaps of SrCd2P2 and CaCd2P2. The AM2Pn2 compounds exhibit broad stability, are mostly isostructural in the CaAl2Si2-type structure (P3m1), and cover a wide range of bandgaps from 0 to beyond 3 eV. This could make them useful for a variety of purposes, for which we propose several candidates, such as CaZn2N2 for tandem top cell solar absorbers and SrCd2Sb2 and CaZn2Sb2 for infrared detectors. By examining the band structures of the AM2Pn2, we find that Mg3Sb2 has the most promise as a thermoelectric material due to several off-Γ valence band pockets which are unique to it among the compositions studied here. △ Less

Submitted 12 February, 2025; originally announced February 2025.

Comments: 46 pages, 12 figures, submitted to Chemistry of Materials

Broken symmetries associated with a Kagome chiral charge order

Authors: Zi-Jia Cheng, Md Shafayat Hossain, Qi Zhang, Sen Shao, Jinjin Liu, Yilin Zhao, Mohammad Yahyavi, Yu-Xiao Jiang, Jia-Xin Yin, Xian Yang, Yongkai Li, Tyler A. Cochran, Maksim Litskevich, Byunghoon Kim, Junyi Zhang, Yugui Yao, Luis Balicas, Zhiwei Wang, Guoqing Chang, M. Zahid Hasan

Abstract: Chirality or handedness manifests in all fields of science, ranging from cell biology, molecular interaction, and catalysis to different branches of physics. In condensed matter physics, chirality is intrinsic to enigmatic quantum phases, such as chiral charge density waves and chiral superconductivity. Here, the underlying chiral response is subtle and leads to broken symmetries in the ground sta… ▽ More Chirality or handedness manifests in all fields of science, ranging from cell biology, molecular interaction, and catalysis to different branches of physics. In condensed matter physics, chirality is intrinsic to enigmatic quantum phases, such as chiral charge density waves and chiral superconductivity. Here, the underlying chiral response is subtle and leads to broken symmetries in the ground state. Detection of subtle broken symmetries is the key to understand these quantum states but they are extremely challenging to expose leading to debate and controversy. Here, using second-order optical response, we uncover the broken symmetries of a chiral charge density wave in the Kagome lattice KV3Sb5, revealing the relevant broken symmetries of its charge order. KV3Sb5 undergoes a phase transition to a charge-ordered state at low temperatures. Our polarization-dependent mid-infrared photocurrent microscopy reveals an intrinsic, longitudinal helicity-dependent photocurrent associated with the charge order. Our measurements, supported by our theoretical analysis, provide direct evidence for broken inversion and mirror symmetries at the charge order transition, indicating a chiral charge ordered state. On the other hand, we do not observe a circular photogalvanic effect along the direction perpendicular to that of the incident light, imposing stringent constraints on the rotational and point group symmetries of the charge order. Our study not only visualizes the chiral nature of the Kagome charge order revealing its broken symmetries, but also highlights the nonlinear photogalvanic effect as a sensitive probe for detecting subtle symmetry breakings. △ Less

Submitted 12 February, 2025; originally announced February 2025.

Comments: in press

Journal ref: Nature Communications volume 16, Article number: 3782 (2025)

Comprehensive numerical analysis of doping controlled efficiency in lead free Cs(SnGe)I3 perovskites solar cell

Authors: Nazmul Hasan, M. Hussayeen Khan Anik, Mohammed Mehedi Hasan, Sharnali Islam, Alamgir Kabir

Abstract: One effective way to prevent toxicity and improve the stability of materials for photovoltaic applications is to exclude lead and organic molecules from perovskite materials. Specifically, the CsSn1-xGexI3 appears to be a promising contender; nonetheless, it requires optimization, particularly bandgap tuning by doping concentration modifications. In this study, density functional theory (DFT) was… ▽ More One effective way to prevent toxicity and improve the stability of materials for photovoltaic applications is to exclude lead and organic molecules from perovskite materials. Specifically, the CsSn1-xGexI3 appears to be a promising contender; nonetheless, it requires optimization, particularly bandgap tuning by doping concentration modifications. In this study, density functional theory (DFT) was employed to comprehensively analyze the electronic properties of CsSn1-xGexI3 that influenced light-matter interactions tuning of the perovskite materials by varying composition in B site atoms. We use the solar cell capacitance (SCAPS-1D) simulator to compute device performance; however, it computes the absorption spectrum using a simplified mathematical function that approximates the actual spectrum. To achieve a quantum-mechanical level of accuracy DFT extracted parameters like absorption spectra and bandgap were fed into SCAPS-1D. We find that increasing the Ge concentration leads to a higher bandgap and improved absorption profile, thereby enhancing solar energy conversion efficiency. Thermal and field distribution analyses were also done for the optimized device through a finite-difference time-domain (FDTD) framework. By optimizing the absorber layer with a 75% Ge concentration, we achieve a remarkable PCE of 23.80%. Our findings guide future research in designing high-performance non-leaded halide PSCs, paving the way for low-cost, stable, and highly efficient solar cells through atomic doping-tuned perovskite absorber layers. △ Less

Submitted 21 February, 2025; v1 submitted 11 February, 2025; originally announced February 2025.

Field induced density wave in a kagome superconductor

Authors: Md Shafayat Hossain, Qi Zhang, Julian Ingham, Jinjin Liu, Sen Shao, Yangmu Li, Yuxin Wang, Bal K. Pokharel, Zi-Jia Cheng, Yu-Xiao Jiang, Maksim Litskevich, Byunghoon Kim, Xian Yang, Yongkai Li, Tyler A. Cochran, Yugui Yao, Dragana Popović, Zhiwei Wang, Guoqing Chang, Ronny Thomale, Luis Balicas, M. Zahid Hasan

Abstract: On the kagome lattice, electrons benefit from the simultaneous presence of band topology, flat electronic bands, and van Hove singularities, forming competing or cooperating orders. Understanding the interrelation between these distinct order parameters remains a significant challenge, leaving much of the associated physics unexplored. In the kagome superconductor KV3Sb5, which exhibits a charge d… ▽ More On the kagome lattice, electrons benefit from the simultaneous presence of band topology, flat electronic bands, and van Hove singularities, forming competing or cooperating orders. Understanding the interrelation between these distinct order parameters remains a significant challenge, leaving much of the associated physics unexplored. In the kagome superconductor KV3Sb5, which exhibits a charge density wave (CDW) state below T = 78 K, we uncover an unpredicted field-induced phase transition below 6 K. The observed transition is marked by a hysteretic anomaly in the resistivity, nonlinear electrical transport, and a change in the symmetry of the electronic response as probed via the angular dependence of the magnetoresistivity. These observations surprisingly suggest the emergence of an unanticipated broken symmetry state coexisting with the original CDW. To understand this experimental observation, we developed a theoretical minimal model for the normal state inside the high-temperature parent CDW phase where an incommensurate CDW order emerges as an instability sub-leading to superconductivity. The incommensurate CDW emerges when superconducting fluctuations become fully suppressed by large magnetic fields. Our results suggest that, in kagome superconductors, quantum states can either coexist or are nearly degenerate in energy, indicating that these are rich platforms to expose new correlated phenomena. △ Less

Submitted 22 January, 2025; originally announced January 2025.

Tunable superconductivity coexisting with the anomalous Hall effect in 1T'-WS2

Authors: Md Shafayat Hossain, Qi Zhang, David Graf, Mikel Iraola, Tobias Müller, Sougata Mardanya, Yi-Hsin Tu, Zhuangchai Lai, Martina O. Soldini, Siyuan Li, Yao Yao, Yu-Xiao Jiang, Zi-Jia Cheng, Maksim Litskevich, Brian Casas, Tyler A. Cochran, Xian P. Yang, Byunghoon Kim, Kenji Watanabe, Takashi Taniguchi, Sugata Chowdhury, Arun Bansil, Hua Zhang, Tay-Rong Chang, Mark Fischer , et al. (3 additional authors not shown)

Abstract: Transition metal dichalcogenides are a family of quasi-two-dimensional materials that display a high technological potential due to their wide range of electronic ground states, e.g., from superconducting to semiconducting, depending on the chemical composition, crystal structure, or electrostatic doping. Here, we unveil that by tuning a single parameter, the hydrostatic pressure P, a cascade of e… ▽ More Transition metal dichalcogenides are a family of quasi-two-dimensional materials that display a high technological potential due to their wide range of electronic ground states, e.g., from superconducting to semiconducting, depending on the chemical composition, crystal structure, or electrostatic doping. Here, we unveil that by tuning a single parameter, the hydrostatic pressure P, a cascade of electronic phase transitions can be induced in the few-layer transition metal dichalcogenide 1T'-WS2, including superconducting, topological, and anomalous Hall effect phases. Specifically, as P increases, we observe a dual phase transition: the suppression of superconductivity with the concomitant emergence of an anomalous Hall effect at P=1.15 GPa. Remarkably, upon further increasing the pressure above 1.6 GPa, we uncover a reentrant superconducting state that emerges out of a state still exhibiting an anomalous Hall effect. This superconducting state shows a marked increase in superconducting anisotropy with respect to the phase observed at ambient pressure, suggesting a different superconducting state with a distinct pairing symmetry. Via first-principles calculations, we demonstrate that the system concomitantly transitions into a strong topological phase with markedly different band orbital characters and Fermi surfaces contributing to the superconductivity. These findings position 1T'-WS2 as a unique, tunable superconductor, wherein superconductivity, anomalous transport, and band features can be tuned through the application of moderate pressures. △ Less

Submitted 10 January, 2025; originally announced January 2025.

Journal ref: Nature Communications volume 16, Article number: 2399 (2025)

Investigation of the Pressure Dependent Physical Properties of MAX Phase Ti2AlX (X = B, C, and N) Compounds: A First-Principles Study

Authors: M. I. Naher, M. Montasir, M. Y. H. Khan, M. A. Ali, M. M. Hossain, M. M. Uddin, M. Z. Hasan, M. A. Hadi, S. H. Naqib

Abstract: The physical properties and their pressure dependence of recently synthesized Ti2AlX (X = B, C, and N) MAX phases are investigated for the very first time applying density functional theory (DFT). The physical properties and their pressure dependence of recently synthesized Ti2AlX (X = B, C, and N) MAX phases are investigated for the very first time applying density functional theory (DFT). △ Less

Submitted 26 December, 2024; originally announced December 2024.

Effect of Grain Size and Local Chemical Order on Creep Resistance in MoNbTaW Refractory High-Entropy Alloy: A Molecular Dynamics Study

Authors: Saifuddin Zafar, Mashaekh Tausif Ehsan, Sourav Das Suvro, Mahmudul Islam, Mohammad Nasim Hasan

Abstract: Refractory high-entropy alloy (RHEA) is a promising class of materials with potential applications in extreme environments, where the dominant failure mode is thermal creep. The design of these alloys, therefore, requires an understanding of how their microstructure and local chemical distribution affect creep behavior. In this study, we performed high-fidelity atomistic simulations using machine-… ▽ More Refractory high-entropy alloy (RHEA) is a promising class of materials with potential applications in extreme environments, where the dominant failure mode is thermal creep. The design of these alloys, therefore, requires an understanding of how their microstructure and local chemical distribution affect creep behavior. In this study, we performed high-fidelity atomistic simulations using machine-learning interatomic potentials to explore the creep deformation of MoNbTaW RHEA under a wide range of stress and temperature conditions. We parametrized grain size and local chemical order (LCO) to investigate the effects of these two important design variables, which can be controlled during the alloy fabrication process, on creep deformation process. Our investigation revealed that resistance to creep deformation is enhanced with larger grain size due to the reduced grain boundary area, which limits grain-boundary dominated deformation mechanisms such as Coble creep and grain boundary sliding. Introducing LCO in the microstructure has the same effect of increasing resistance to creep deformation by strengthening grain boundary. This study highlights the importance of utilizing LCO in conjunction with other microstructural properties when designing RHEAs for extreme environmental applications. △ Less

Submitted 26 March, 2026; v1 submitted 30 November, 2024; originally announced December 2024.

Comments: 23 pages, 6 figures

Unconventional gapping behavior in a kagome superconductor

Authors: Md Shafayat Hossain, Qi Zhang, Eun Sang Choi, Danilo Ratkovski, Bernhard Lüscher, Yongkai Li, Yu-Xiao Jiang, Maksim Litskevich, Zi-Jia Cheng, Jia-Xin Yin, Tyler A. Cochran, Brian Casas, Byunghoon Kim, Xian Yang, Jinjin Liu, Yugui Yao, Ali Bangura, Zhiwei Wang, Mark H. Fischer, Titus Neupert, Luis Balicas, M. Zahid Hasan

Abstract: Determining the types of superconducting order in quantum materials is a challenge, especially when multiple degrees of freedom, such as bands or orbitals, contribute to the fermiology and when superconductivity competes, intertwines, or coexists with other symmetry-breaking orders. Here, we study the Kagome-lattice superconductor CsV3Sb5, in which multiband superconductivity coexists with a charg… ▽ More Determining the types of superconducting order in quantum materials is a challenge, especially when multiple degrees of freedom, such as bands or orbitals, contribute to the fermiology and when superconductivity competes, intertwines, or coexists with other symmetry-breaking orders. Here, we study the Kagome-lattice superconductor CsV3Sb5, in which multiband superconductivity coexists with a charge order that substantially reduces the compound's space group symmetries. Through a combination of thermodynamic as well as electrical and thermal transport measurements, we uncover two superconducting regimes with distinct transport and thermodynamic characteristics, while finding no evidence for a phase transition separating them. Thermodynamic measurements reveal substantial quasiparticle weight in a high-temperature regime. At lower temperatures, this weight is removed via the formation of a second gap. The two regimes are sharply distinguished by a pronounced enhancement of the upper critical field at low temperatures and by a switch in the anisotropy of the longitudinal thermal conductivity as a function of in-plane magnetic field orientation. We argue that the band with a gap opening at lower temperatures continues to host low-energy quasiparticles, possibly due to a nodal structure of the gap. Taken together, our results present evidence for band-selective superconductivity with remarkable decoupling of the (two) superconducting gaps. The commonly employed multiband scenario, whereby superconductivity emerges in a primary band and is then induced in other bands appears to fail in this unconventional kagome superconductor. Instead, band-selective superconducting pairing is a paradigm that seems to unify seemingly contradicting results in this intensely studied family of materials and beyond. △ Less

Submitted 22 November, 2024; originally announced November 2024.

Comments: Nature Physics (2024); in press

Journal ref: Nature Physics 21, 556 (2025)

Graph neural network framework for energy mapping of hybrid monte-carlo molecular dynamics simulations of Medium Entropy Alloys

Authors: Mashaekh Tausif Ehsan, Saifuddin Zafar, Apurba Sarker, Sourav Das Suvro, Mohammad Nasim Hasan

Abstract: Machine learning (ML) methods have drawn significant interest in material design and discovery. Graph neural networks (GNNs), in particular, have demonstrated strong potential for predicting material properties. The present study proposes a graph-based representation for modeling medium-entropy alloys (MEAs). Hybrid Monte-Carlo molecular dynamics (MC/MD) simulations are employed to achieve thermal… ▽ More Machine learning (ML) methods have drawn significant interest in material design and discovery. Graph neural networks (GNNs), in particular, have demonstrated strong potential for predicting material properties. The present study proposes a graph-based representation for modeling medium-entropy alloys (MEAs). Hybrid Monte-Carlo molecular dynamics (MC/MD) simulations are employed to achieve thermally stable structures across various annealing temperatures in an MEA. These simulations generate dump files and potential energy labels, which are used to construct graph representations of the atomic configurations. Edges are created between each atom and its 12 nearest neighbors without incorporating explicit edge features. These graphs then serve as input for a Graph Convolutional Neural Network (GCNN) based ML model to predict the system's potential energy. The GCNN architecture effectively captures the local environment and chemical ordering within the MEA structure. The GCNN-based ML model demonstrates strong performance in predicting potential energy at different steps, showing satisfactory results on both the training data and unseen configurations. Our approach presents a graph-based modeling framework for MEAs and high-entropy alloys (HEAs), which effectively captures the local chemical order (LCO) within the alloy structure. This allows us to predict key material properties influenced by LCO in both MEAs and HEAs, providing deeper insights into how atomic-scale arrangements affect the properties of these alloys. △ Less

Submitted 20 November, 2024; originally announced November 2024.

Comments: 28 pages, 9 figures

Atomistic insights into Cu segregation effects on irradiation-induced defect dynamics in medium-entropy alloys

Authors: Kazi Tawseef Rahman, Mustofa Sakif Shahriar, Mashaekh Tausif Ehsan, Mohammad Nasim Hasan

Abstract: Copper (Cu) segregation in medium and high-entropy alloys (M/HEAs) has shown significant influence on alloy properties. In this study, we investigate the effect of Cu segregation on evolution of irradiation-induced defects in FeNiCu, a model MEA, using hybrid molecular dynamics (MD) and Monte Carlo (MC) simulations. Thermodynamically driven hybrid MC/MD annealing at low temperature resulted in a p… ▽ More Copper (Cu) segregation in medium and high-entropy alloys (M/HEAs) has shown significant influence on alloy properties. In this study, we investigate the effect of Cu segregation on evolution of irradiation-induced defects in FeNiCu, a model MEA, using hybrid molecular dynamics (MD) and Monte Carlo (MC) simulations. Thermodynamically driven hybrid MC/MD annealing at low temperature resulted in a partially decomposed Cu-segregated structure (CSS) and was compared with a random solid solution (RSS) and pure Ni. Results through cumulative displacement cascades reveal that Cu-rich domains in CSS act as defect traps, accelerating interstitial-vacancy recombination and suppressing defect cluster growth. The complex potential energy landscape (PEL) in CSS disrupts dislocation propagation, leading to spatially dispersed networks. Notably, CSS exhibits reduced stair-rod dislocation density compared to RSS, highlighting its superior resistance to irradiation swelling. Localized shear strain causes dislocations to preferentially nucleate in/near Cu-rich regions though their growth is hindered by chemical heterogeneity of the alloy. Notably, prolonged irradiation induces slow Cu segregation in the RSS structure, while slowly annihilating pre-existing Cu clusters in CSS simultaneously. The findings provide atomic-scale insights into the interplay between Cu segregation and irradiation-induced defect evolution in MEAs. △ Less

Submitted 26 April, 2025; v1 submitted 20 November, 2024; originally announced November 2024.

Pomeranchuk instability of a topological crystal

Authors: Md Shafayat Hossain, Zahir Muhammad, Rajibul Islam, Zi-Jia Cheng, Yu-Xiao Jiang, Maksim Litskevich, Tyler A. Cochran, Xian P. Yang, Byunghoon Kim, Fei Xue, Ilias E. Perakis, Weisheng Zhao, Mehdi Kargarian, Luis Balicas, Titus Neupert, M. Zahid Hasan

Abstract: Nematic quantum fluids appear in strongly interacting systems and break the rotational symmetry of the crystallographic lattice. In metals, this is connected to a well-known instability of the Fermi liquid-the Pomeranchuk instability. Using scanning tunneling microscopy, we identified this instability in a highly unusual setting: on the surface of an elemental topological metal, arsenic. By direct… ▽ More Nematic quantum fluids appear in strongly interacting systems and break the rotational symmetry of the crystallographic lattice. In metals, this is connected to a well-known instability of the Fermi liquid-the Pomeranchuk instability. Using scanning tunneling microscopy, we identified this instability in a highly unusual setting: on the surface of an elemental topological metal, arsenic. By directly visualizing the Fermi surface of the surface state via scanning tunneling spectroscopy and photoemission spectroscopy, we find that the Fermi surface gets deformed and becomes elliptical at the energies where the nematic state is present. Known instances of nematic instability typically need van-Hove singularities or multi-orbital physics as drivers. In contrast, the surface states of arsenic are essentially indistinguishable from well-confined isotropic Rashba bands near the Fermi level, rendering our finding the first realization of Pomeranchuk instability of the topological surface state. △ Less

Submitted 25 October, 2024; originally announced October 2024.

Perspective: imaging atomic step geometry to determine surface terminations of kagome materials and beyond

Authors: Guowei Liu, Tianyu Yang, Yu-Xiao Jiang, Shafayat Hossain, Hanbin Deng, M. Zahid Hasan, Jia-Xin Yin

Abstract: Here we review scanning tunneling microscopy research on the surface determination for various types of kagome materials, including 11-type (CoSn, FeSn, FeGe), 32-type (Fe3Sn2), 13-type (Mn3Sn), 135-type (AV3Sb5, A = K, Rb, Cs), 166-type (TbMn6Sn6, YMn6Sn6 and ScV6Sn6), and 322-type (Co3Sn2S2 and Ni3In2Se2). We first demonstrate that the measured step height between different surfaces typically de… ▽ More Here we review scanning tunneling microscopy research on the surface determination for various types of kagome materials, including 11-type (CoSn, FeSn, FeGe), 32-type (Fe3Sn2), 13-type (Mn3Sn), 135-type (AV3Sb5, A = K, Rb, Cs), 166-type (TbMn6Sn6, YMn6Sn6 and ScV6Sn6), and 322-type (Co3Sn2S2 and Ni3In2Se2). We first demonstrate that the measured step height between different surfaces typically deviates from the expected value of +-0.4~0.8A, which is owing to the tunneling convolution effect with electronic states and becomes a serious issue for Co3Sn2S2 where the expected Sn-S interlayer distance is 0.6A. Hence, we put forward a general methodology for surface determination as atomic step geometry imaging, which is fundamental but also experimentally challenging to locate the step and to image with atomic precision. We discuss how this method can be used to resolve the surface termination puzzle in Co3Sn2S2. This method provides a natural explanation for the existence of adatoms and vacancies, and beyond using unknown impurity states, we propose and use designer layer-selective substitutional chemical markers to confirm the validity of this method. Finally, we apply this method to determine the surface of a new kagome material Ni3In2Se2, as a cousin of Co3Sn2S2, and we image the underlying kagome geometry on the determined Se surface above the kagome layer, which directly visualizes the p-d hybridization physics. We emphasize that this general method does not rely on theory, but the determined surface identity can provide guidelines for first-principles calculations with adjustable parameters on the surface-dependent local density of states and quasi-particle interference patterns. △ Less

Submitted 29 September, 2024; originally announced September 2024.

Journal ref: Quantum Front 3, 19 (2024)

A topological Hund nodal line antiferromagnet

Authors: Xian P. Yang, Yueh-Ting Yao, Pengyu Zheng, Shuyue Guan, Huibin Zhou, Tyler A. Cochran, Che-Min Lin, Jia-Xin Yin, Xiaoting Zhou, Zi-Jia Cheng, Zhaohu Li, Tong Shi, Md Shafayat Hossain, Shengwei Chi, Ilya Belopolski, Yu-Xiao Jiang, Maksim Litskevich, Gang Xu, Zhaoming Tian, Arun Bansil, Zhiping Yin, Shuang Jia, Tay-Rong Chang, M. Zahid Hasan

Abstract: The interplay of topology, magnetism, and correlations gives rise to intriguing phases of matter. In this study, through state-of-the-art angle-resolved photoemission spectroscopy, density functional theory and dynamical mean-field theory calculations, we visualize a fourfold degenerate Dirac nodal line at the boundary of the bulk Brillouin zone in the antiferromagnet YMn2Ge2. We further demonstra… ▽ More The interplay of topology, magnetism, and correlations gives rise to intriguing phases of matter. In this study, through state-of-the-art angle-resolved photoemission spectroscopy, density functional theory and dynamical mean-field theory calculations, we visualize a fourfold degenerate Dirac nodal line at the boundary of the bulk Brillouin zone in the antiferromagnet YMn2Ge2. We further demonstrate that this gapless, antiferromagnetic Dirac nodal line is enforced by the combination of magnetism, space-time inversion symmetry and nonsymmorphic lattice symmetry. The corresponding drumhead surface states traverse the whole surface Brillouin zone. YMn2Ge2 thus serves as a platform to exhibit the interplay of multiple degenerate nodal physics and antiferromagnetism. Interestingly, the magnetic nodal line displays a d-orbital dependent renormalization along its trajectory in momentum space, thereby manifesting Hund coupling. Our findings offer insights into the effect of electronic correlations on magnetic Dirac nodal lines, leading to an antiferromagnetic Hund nodal line. △ Less

Submitted 15 August, 2024; originally announced August 2024.

Journal ref: Nature Communications volume 15, Article number: 7052 (2024)

Harnessing Nonlinear Dynamics for Time-Driven Berry Phase in Classical Systems

Authors: Kazi T. Mahmood, M. Arif Hasan

Abstract: Phases arising from cyclic processes are fundamental in physics, bridging quantum and classical domains and providing deeper insights into the topology and dynamics of physical systems. This study investigates the accumulation of a time-driven Berry phase in a classical nonlinear system comprised of two spherical granules and introduces a method in which gauge variants naturally evolve over time w… ▽ More Phases arising from cyclic processes are fundamental in physics, bridging quantum and classical domains and providing deeper insights into the topology and dynamics of physical systems. This study investigates the accumulation of a time-driven Berry phase in a classical nonlinear system comprised of two spherical granules and introduces a method in which gauge variants naturally evolve over time without altering internal or external conditions. We develop a perturbation-based model to map the system's elastic characteristics to Bloch states and confirm the theoretical predictions of the frequency-dependent Berry phase through experiments. Our findings reveal that the Berry phase can exhibit trivial and nontrivial values, influenced by external driving forces and static precompression. Our results demonstrate a rich array of vibrational modes, capable of displaying identical Berry phase signatures across different frequencies-a significant departure from previous studies that identified a single topological resonance. Multiple nontrivial Berry phases emerge in highly nonlinear settings, whereas more linear regimes exhibit a singular nontrivial phase. Notably, the behavior of the Berry phase in our system mirrors fundamental quantum mechanics concepts, such as path-dependent state evolution. This study highlights the potential of classical mechanical systems to mimic quantum phenomena, opening new pathways for quantum-inspired topological computation and offering fresh perspectives on using time-driven Berry phase accumulation to investigate topological properties in nonlinear media. △ Less

Submitted 3 April, 2025; v1 submitted 14 July, 2024; originally announced July 2024.

Journal ref: Nonlinear Dynamics, Volume 114, article number 689, 2026

Insulator-to-Metal Transition and Isotropic Gigantic Magnetoresistance in Layered Magnetic Semiconductors

Authors: Gokul Acharya, Bimal Neupane, Chia-Hsiu Hsu, Xian P. Yang, David Graf, Eun Sang Choi, Krishna Pandey, Md Rafique Un Nabi, Santosh Karki Chhetri, Rabindra Basnet, Sumaya Rahman, Jian Wang, Zhengxin Hu, Bo Da, Hugh Churchill, Guoqing Chang, M. Zahid Hasan, Yuanxi Wang, Jin Hu

Abstract: Magnetotransport, the response of electrical conduction to external magnetic field, acts as an important tool to reveal fundamental concepts behind exotic phenomena and plays a key role in enabling spintronic applications. Magnetotransport is generally sensitive to magnetic field orientations. In contrast, efficient and isotropic modulation of electronic transport, which is useful in technology ap… ▽ More Magnetotransport, the response of electrical conduction to external magnetic field, acts as an important tool to reveal fundamental concepts behind exotic phenomena and plays a key role in enabling spintronic applications. Magnetotransport is generally sensitive to magnetic field orientations. In contrast, efficient and isotropic modulation of electronic transport, which is useful in technology applications such as omnidirectional sensing, is rarely seen, especially for pristine crystals. Here we propose a strategy to realize extremely strong modulation of electron conduction by magnetic field which is independent of field direction. GdPS, a layered antiferromagnetic semiconductor with resistivity anisotropies, supports a field-driven insulator-to-metal transition with a paradoxically isotropic gigantic negative magnetoresistance insensitive to magnetic field orientations. This isotropic magnetoresistance originates from the combined effects of a near-zero spin-orbit coupling of Gd3+-based half-filling f-electron system and the strong on-site f-d exchange coupling in Gd atoms. Our results not only provide a novel material system with extraordinary magnetotransport that offers a missing block for antiferromagnet-based ultrafast and efficient spintronic devices, but also demonstrate the key ingredients for designing magnetic materials with desired transport properties for advanced functionalities. △ Less

Submitted 3 July, 2024; originally announced July 2024.

Comments: 44 pages, 18 figures

Journal ref: Adv. Mater. 2024

Low-Temperature Synthesis of Stable CaZn$_2$P$_2$ Zintl Phosphide Thin Films as Candidate Top Absorbers

Authors: Shaham Quadir, Zhenkun Yuan, Guillermo Esparza, Sita Dugu, John Mangum, Andrew Pike, Muhammad Rubaiat Hasan, Gideon Kassa, Xiaoxin Wang, Yagmur Coban, Jifeng Liu, Kirill Kovnir, David P. Fenning, Obadiah G. Reid, Andriy Zakutayev, Geoffroy Hautier, Sage R. Bauers

Abstract: The development of tandem photovoltaics and photoelectrochemical solar cells requires new absorber materials with band gaps in the range of ~1.5-2.3 eV, for use in the top cell paired with a narrower-gap bottom cell. An outstanding challenge is finding materials with suitable optoelectronic and defect properties, good operational stability, and synthesis conditions that preserve underlying device… ▽ More The development of tandem photovoltaics and photoelectrochemical solar cells requires new absorber materials with band gaps in the range of ~1.5-2.3 eV, for use in the top cell paired with a narrower-gap bottom cell. An outstanding challenge is finding materials with suitable optoelectronic and defect properties, good operational stability, and synthesis conditions that preserve underlying device layers. This study demonstrates the Zintl phosphide compound CaZn$_2$P$_2$ as a compelling candidate semiconductor for these applications. We prepare phase pure, 500 nm-thick CaZn$_2$P$_2$ thin films using a scalable reactive sputter deposition process at growth temperatures as low as 100 °C, which is desirable for device integration. UV-vis spectroscopy shows that CaZn$_2$P$_2$ films exhibit an optical absorptivity of ~10$^4$ cm$^-$$^1$ at ~1.95 eV direct band gap. Room-temperature photoluminescence (PL) measurements show near-band-edge optical emission, and time-resolved microwave conductivity (TRMC) measurements indicate a photoexcited carrier lifetime of ~30 ns. CaZn$_2$P$_2$ is highly stable in both ambient conditions and moisture, as evidenced by PL and TRMC measurements. Experimental data are supported by first-principles calculations, which indicate the absence of low-formation-energy, deep intrinsic defects. Overall, our study should motivate future work integrating this potential top cell absorber material into tandem solar cells. △ Less

Submitted 21 June, 2024; originally announced June 2024.

Van-Hove annihilation and nematic instability on a Kagome lattice

Authors: Yu-Xiao Jiang, Sen Shao, Wei Xia, M. Michael Denner, Julian Ingham, Md Shafayat Hossain, Qingzheng Qiu, Xiquan Zheng, Hongyu Chen, Zi-Jia Cheng, Xian P. Yang, Byunghoon Kim, Jia-Xin Yin, Songbo Zhang, Maksim Litskevich, Qi Zhang, Tyler A. Cochran, Yingying Peng, Guoqing Chang, Yanfeng Guo, Ronny Thomale, Titus Neupert, M. Zahid Hasan

Abstract: Novel states of matter arise in quantum materials due to strong interactions among electrons. A nematic phase breaks the point group symmetry of the crystal lattice and is known to emerge in correlated materials. Here we report the observation of an intra-unit-cell nematic order and signatures of Pomeranchuk instability in the Kagome metal ScV6Sn6. Using scanning tunneling microscopy and spectrosc… ▽ More Novel states of matter arise in quantum materials due to strong interactions among electrons. A nematic phase breaks the point group symmetry of the crystal lattice and is known to emerge in correlated materials. Here we report the observation of an intra-unit-cell nematic order and signatures of Pomeranchuk instability in the Kagome metal ScV6Sn6. Using scanning tunneling microscopy and spectroscopy, we reveal a stripe-like nematic order breaking the crystal rotational symmetry within the Kagome lattice itself. Moreover, we identify a set of van Hove singularities adhering to the Kagome layer electrons, which appear along one direction of the Brillouin zone while being annihilated along other high-symmetry directions, revealing a rotational symmetry breaking. Via detailed spectroscopic maps, we further observe an elliptical deformation of Fermi surface, which provides direct evidence for an electronically mediated nematic order. Our work not only bridges the gap between electronic nematicity and Kagome physics, but also sheds light on the potential mechanism for realizing symmetry-broken phases in correlated electron systems. △ Less

Submitted 17 July, 2024; v1 submitted 19 June, 2024; originally announced June 2024.

Comments: 19 pages, 5 figures

Journal ref: Nat. Mater. (2024)

Charge orders with distinct magnetic response in a prototypical kagome superconductor LaRu$_{3}$Si$_{2}$

Authors: C. Mielke III, V. Sazgari, I. Plokhikh, S. Shin, H. Nakamura, J. N. Graham, J. Küspert, I. Bialo, G. Garbarino, D. Das, M. Medarde, M. Bartkowiak, S. S. Islam, R. Khasanov, H. Luetkens, M. Z. Hasan, E. Pomjakushina, J. -X. Yin, M. H. Fischer, J. Chang, T. Neupert, S. Nakatsuji, B. Wehinger, D. J. Gawryluk, Z. Guguchia

Abstract: The kagome lattice has emerged as a promising platform for hosting unconventional chiral charge order at high temperatures. Notably, in LaRu$_{3}$Si$_{2}$, a room-temperature charge-ordered state with a propagation vector of ($\frac{1}{4}$,~0,~0) has been recently identified. However, understanding the interplay between this charge order and superconductivity, particularly with respect to time-rev… ▽ More The kagome lattice has emerged as a promising platform for hosting unconventional chiral charge order at high temperatures. Notably, in LaRu$_{3}$Si$_{2}$, a room-temperature charge-ordered state with a propagation vector of ($\frac{1}{4}$,~0,~0) has been recently identified. However, understanding the interplay between this charge order and superconductivity, particularly with respect to time-reversal-symmetry breaking, remains elusive. In this study, we employ single crystal X-ray diffraction, magnetotransport, and muon-spin rotation experiments to investigate the charge order and its electronic and magnetic responses in LaRu$_{3}$Si$_{2}$ across a wide temperature range down to the superconducting state. Our findings reveal the emergence of a charge order with a propagation vector of ($\frac{1}{6}$,~0,~0) below $T_{\rm CO,2}$ ${\simeq}$ 80 K, coexisting with the previously identified room-temperature primary charge order ($\frac{1}{4}$,~0,~0). The primary charge-ordered state exhibits zero magnetoresistance. In contrast, the appearance of the secondary charge order at $T_{\rm CO,2}$ is accompanied by a notable magnetoresistance response and a pronounced temperature-dependent Hall effect, which experiences a sign reversal, switching from positive to negative below $T^{*}$ ${\simeq}$ 35 K. Intriguingly, we observe an enhancement in the internal field width sensed by the muon ensemble below $T^{*}$ ${\simeq}$ 35 K. Moreover, the muon spin relaxation rate exhibits a substantial increase upon the application of an external magnetic field below $T_{\rm CO,2}$ ${\simeq}$ 80 K. Our results highlight the coexistence of two distinct types of charge order in LaRu$_{3}$Si$_{2}$ within the correlated kagome lattice, namely a non-magnetic charge order ($\frac{1}{4}$,~0,~0) below $T_{\rm co,1}$ ${\simeq}$ 400 K and a time-reversal-symmetry-breaking charge order below $T_{\rm CO,2}$. △ Less

Submitted 28 February, 2024; v1 submitted 25 February, 2024; originally announced February 2024.

Comments: 10 pages, 5 figures

Depth-dependent study of time-reversal symmetry-breaking in the kagome superconductor $A$V$_{3}$Sb$_{5}$

Authors: J. N. Graham, C. Mielke III, D. Das, T. Morresi, V. Sazgari, A. Suter, T. Prokscha, H. Deng, R. Khasanov, S. D. Wilson, A. C. Salinas, M. M. Martins, Y. Zhong, K. Okazaki, Z. Wang, M. Z. Hasan, M. Fischer, T. Neupert, J. -X. Yin, S. Sanna, H. Luetkens, Z. Salman, P. Bonfa, Z. Guguchia

Abstract: The breaking of time-reversal symmetry (TRS) in the normal state of kagome superconductors $A$V$_{3}$Sb$_{5}$ stands out as a significant feature. Yet the extent to which this effect can be tuned remains uncertain, a crucial aspect to grasp in light of the varying details of TRS breaking observed through different techniques. Here, we employ the unique low-energy muon spin rotation technique combi… ▽ More The breaking of time-reversal symmetry (TRS) in the normal state of kagome superconductors $A$V$_{3}$Sb$_{5}$ stands out as a significant feature. Yet the extent to which this effect can be tuned remains uncertain, a crucial aspect to grasp in light of the varying details of TRS breaking observed through different techniques. Here, we employ the unique low-energy muon spin rotation technique combined with local field numerical analysis to study the TRS breaking response as a function of depth from the surface in single crystals of RbV$_{3}$Sb$_{5}$ with charge order and Cs(V$_{0.86}$Ta$_{0.14}$)$_{3}$Sb$_{5}$ without charge order. In the bulk (i.e., > 33 nm from the surface) of RbV$_{3}$Sb$_{5}$, we have detected a notable increase in the internal magnetic field width experienced by the muon ensemble. This increase occurs only within the charge ordered state. Intriguingly, the muon spin relaxation rate is significantly enhanced near the surface (i.e., < 33 nm from the surface) of RbV$_{3}$Sb$_{5}$, and this effect commences at temperatures significantly higher than the onset of charge order. Conversely, in Cs(V$_{0.86}$Ta$_{0.14}$)$_{3}$Sb$_{5}$, we do not observe a similar enhancement in the internal field width, neither in the bulk nor near the surface. These observations indicate a strong connection between charge order and TRS breaking on one hand, and on the other hand, suggest that TRS breaking can occur prior to long-range charge order. This research offers compelling evidence for depth-dependent magnetism in $A$V$_{3}$Sb$_{5}$ superconductors in the presence of charge order. Such findings are likely to elucidate the intricate microscopic mechanisms that underpin the TRS breaking phenomena in these materials. △ Less

Submitted 16 February, 2024; originally announced February 2024.

Comments: 16 pages, 13 figures

Journal ref: Nature Communications 15, 8978 (2024)

Untangle charge-order dependent bulk states from surface effects in a topological kagome metal ScV$_6$Sn$_6$

Authors: Zi-Jia Cheng, Sen Shao, Byunghoon Kim, Tyler A. Cochran, Xian P. Yang, Changjiang Yi, Yu-Xiao Jiang, Junyi Zhang, Md Shafayat Hossain, Subhajit Roychowdhury, Turgut Yilmaz, Elio Vescovo, Alexei Fedorov, Shekhar Chandra, Claudia Felser, Guoqing Chang, M. Zahid Hasan

Abstract: Kagome metals with charge density wave (CDW) order exhibit a broad spectrum of intriguing quantum phenomena. The recent discovery of the novel kagome CDW compound ScV$_6$Sn$_6$ has spurred significant interest. However, understanding the interplay between CDW and the bulk electronic structure has been obscured by a profusion of surface states and terminations in this quantum material. Here, we emp… ▽ More Kagome metals with charge density wave (CDW) order exhibit a broad spectrum of intriguing quantum phenomena. The recent discovery of the novel kagome CDW compound ScV$_6$Sn$_6$ has spurred significant interest. However, understanding the interplay between CDW and the bulk electronic structure has been obscured by a profusion of surface states and terminations in this quantum material. Here, we employ photoemission spectroscopy and potassium dosing to elucidate the complete bulk band structure of ScV$_6$Sn$_6$, revealing multiple van Hove singularities near the Fermi level. We surprisingly discover a robust spin-polarized topological Dirac surface resonance state at the M point within the two-fold van Hove singularities. Assisted by the first-principle calculations, the temperature dependence of the $k_z$- resolved ARPES spectrum provides unequivocal evidence for the proposed $\sqrt{3}$$\times$$\sqrt{3}$$\times3$ charge order over other candidates. Our work not only enhances the understanding of the CDW-dependent bulk and surface states in ScV$_6$Sn$_6$ but also establishes an essential foundation for potential manipulation of the CDW order in kagome materials. △ Less

Submitted 3 February, 2024; originally announced February 2024.

Comments: To appear in PRB

High fidelity control of a many-body Tonks--Girardeau gas with an effective mean-field approach

Authors: Muhammad S. Hasan, Thomás Fogarty, Jing Li, Andreas Ruschhaupt, Thomas Busch

Abstract: Shortcuts to adiabaticity (STA) are powerful tools that can be used to control quantum systems with high fidelity. They work particularly well for single particle and non-interacting systems which can be described exactly and which possess invariant or self-similar dynamics. However, finding an exact STA for strongly correlated many-body systems can be difficult, as their complex dynamics may not… ▽ More Shortcuts to adiabaticity (STA) are powerful tools that can be used to control quantum systems with high fidelity. They work particularly well for single particle and non-interacting systems which can be described exactly and which possess invariant or self-similar dynamics. However, finding an exact STA for strongly correlated many-body systems can be difficult, as their complex dynamics may not be easily described, especially for larger systems that do not possess self-similar solutions. Here, we design STAs for one-dimensional bosonic gas in the Tonks--Girardeau limit by using a mean-field approach that succinctly captures the strong interaction effects through a quintic nonlinear term in the Schrödinger equation. We show that for the case of the harmonic oscillator with a time-dependent trap frequency the mean-field approach works exactly and recovers the well-known STA from literature. To highlight the robustness of our approach we also show that it works effectively for anharmonic potentials, achieving higher fidelities than other typical control techniques. △ Less

Submitted 3 April, 2024; v1 submitted 1 February, 2024; originally announced February 2024.

Comments: 8 pages, 5 figures

Discovery of a Topological Charge Density Wave

Authors: Maksim Litskevich, Md Shafayat Hossain, Songbo Zhang, Zi-Jia Cheng, Satya N. Guin, Nitesh Kumar, Chandra Shekhar, Zhiwei Wang, Yongkai Li, Guoqing Chang, Jia-Xin Yin, Qi Zhang, Guangming Cheng, Yu-Xiao Jiang, Tyler A. Cochran, Nana Shumiya, Xian P. Yang, Daniel Multer, Xiaoxiong Liu, Nan Yao, Yugui Yao, Claudia Felser, Titus Neupert, M. Zahid Hasan

Abstract: Charge density waves (CDWs) appear in numerous condensed matter platforms, ranging from high-Tc superconductors to quantum Hall systems. Despite such ubiquity, there has been a lack of direct experimental study on boundary states that can uniquely stem from the charge order. Here, using scanning tunneling microscopy, we directly visualize the bulk and boundary phenomenology of CDW in a topological… ▽ More Charge density waves (CDWs) appear in numerous condensed matter platforms, ranging from high-Tc superconductors to quantum Hall systems. Despite such ubiquity, there has been a lack of direct experimental study on boundary states that can uniquely stem from the charge order. Here, using scanning tunneling microscopy, we directly visualize the bulk and boundary phenomenology of CDW in a topological material, Ta2Se8I. Below the transition temperature (TCDW = 260 K), tunneling spectra on an atomically resolved lattice reveal a large insulating gap in the bulk and on the surface, exceeding 500 meV, surpassing predictions from standard weakly-coupled mean-field theory. Spectroscopic imaging confirms the presence of CDW, with LDOS maxima at the conduction band corresponding to the LDOS minima at the valence band, thus revealing a π phase difference in the respective CDW order. Concomitantly, at a monolayer step edge, we detect an in-gap boundary mode with modulations along the edge that match the CDW wavevector along the edge. Intriguingly, the phase of the edge state modulation shifts by π within the charge order gap, connecting the fully gapped bulk (and surface) conduction and valence bands via a smooth energy-phase relation. This bears similarity to the topological spectral flow of edge modes, where the boundary modes bridge the gapped bulk modes in energy and momentum magnitude but in Ta2Se8I, the connectivity distinctly occurs in energy and momentum phase. Notably, our temperature-dependent measurements indicate a vanishing of the insulating gap and the in-gap edge state above TCDW, suggesting their direct relation to CDW. The theoretical analysis also indicates that the observed boundary mode is topological and linked to CDW. △ Less

Submitted 25 January, 2024; originally announced January 2024.

Comments: Nature Physics (2024); in press

Journal ref: Nature Physics 20, 1253 (2024)

Tunable Topological Phase Transitions in a Piezoelectric Janus Monolayer

Authors: Tanshia Tahreen Tanisha, Md. Shafayat Hossain, Nishat Tasnim Hiramony, Ashiqur Rasul, M. Zahid Hasan, Quazi D. M. Khosru

Abstract: Quantum Spin Hall (QSH) insulators represent a quintessential example of a topological phase of matter, characterized by a conducting edge mode within a bulk energy gap. The pursuit of a tunable QSH state stands as a pivotal objective in the development of QSH-based topological devices. In this study, we employ first-principles calculations to identify three strain-tunable QSH insulators based on… ▽ More Quantum Spin Hall (QSH) insulators represent a quintessential example of a topological phase of matter, characterized by a conducting edge mode within a bulk energy gap. The pursuit of a tunable QSH state stands as a pivotal objective in the development of QSH-based topological devices. In this study, we employ first-principles calculations to identify three strain-tunable QSH insulators based on monolayer MAlGaTe4 (where M represents Mg, Ca, or Sr). These monolayers exhibit dynamic stability, with no imaginary modes detected in their phonon dispersion. Additionally, they possess piezoelectric properties, rendering them amenable to strain-induced tuning. While MgAlGaTe4 is a normal insulator under zero strain, it transitions into the QSH phase when subjected to external strain. Conversely, CaAlGaTe4 and SrAlGaTe4 already exhibit the QSH phase at zero strain. Intriguingly, upon the application of biaxial strain, these two compounds undergo phase transitions, encompassing metallic (M), normal/trivial insulator (NI), and topological insulator (TI) phases, thereby illustrating their strain-tunable electronic and topological properties. (Ca, Sr)AlGaTe4, in particular, undergo M-TI/TI-M transitions under applied strain, while MgAlGaTe4 additionally experiences an M-NI/NI-M transition, signifying it as a material featuring a metal-insulator transition (MIT). Remarkably, the observation of metal-trivial insulator-topological insulator transitions in MgAlGaTe4 introduces it as a unique material platform in which both MIT and topological phase transitions can be controlled through the same physical parameter. Our study thus introduces a novel material platform distinguished by highly strain-tunable electronic and topological properties, offering promising prospects for the development of next-generation, low-power topological devices. △ Less

Submitted 23 January, 2024; originally announced January 2024.

Comments: 37 pages, 13 figures

Journal ref: ACS Applied Nano Materials, September 2024

Discovery of a hybrid topological quantum state in an elemental solid

Authors: Md Shafayat Hossain, Frank Schindler, Rajibul Islam, Zahir Muhammad, Yu-Xiao Jiang, Zi-Jia Cheng, Qi Zhang, Tao Hou, Hongyu Chen, Maksim Litskevich, Brian Casas, Jia-Xin Yin, Tyler A. Cochran, Mohammad Yahyavi, Xian P. Yang, Luis Balicas, Guoqing Chang, Weisheng Zhao, Titus Neupert, M. Zahid Hasan

Abstract: Topology and interactions are foundational concepts in the modern understanding of quantum matter. Their nexus yields three significant research directions: competition between distinct interactions, as in the multiple intertwined phases, interplay between interactions and topology that drives the phenomena in twisted layered materials and topological magnets, and the coalescence of multiple topol… ▽ More Topology and interactions are foundational concepts in the modern understanding of quantum matter. Their nexus yields three significant research directions: competition between distinct interactions, as in the multiple intertwined phases, interplay between interactions and topology that drives the phenomena in twisted layered materials and topological magnets, and the coalescence of multiple topological orders to generate distinct novel phases. The first two examples have grown into major areas of research, while the last example remains mostly untouched, mainly because of the lack of a material platform for experimental studies. Here, using tunneling microscopy, photoemission spectroscopy, and theoretical analysis, we unveil a "hybrid" and yet novel topological phase of matter in the simple elemental solid arsenic. Through a unique bulk-surface-edge correspondence, we uncover that arsenic features a conjoined strong and higher-order topology, stabilizing a hybrid topological phase. While momentum-space spectroscopy measurements show signs of topological surface states, real-space microscopy measurements unravel a unique geometry of topology-induced step edge conduction channels revealed on various forms of natural nanostructures on the surface. Using theoretical models, we show that the existence of gapless step edge states in arsenic relies on the simultaneous presence of both a nontrivial strong Z2 invariant and a nontrivial higher-order topological invariant, providing experimental evidence for hybrid topology and its realization in a single crystal. Our discovery highlights pathways to explore the interplay of different kinds of band topology and harness the associated topological conduction channels in future engineered quantum or nano-devices. △ Less

Submitted 9 January, 2024; originally announced January 2024.

Comments: Nature (2024); in press

Journal ref: Nature 628, 527 (2024)