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Unraveling UV Stability in Metal Halide Perovskites: From Degradation Mechanisms to Molecular Passivation
Authors:
Xin Wen,
Zhiyi Yao,
Wenzhuo Li,
Zhijun Ning,
Fan Zheng
Abstract:
Understanding the mechanisms of UV-induced degradation is crucial for enhancing the UV stability of perovskite solar cells. The UV-driven structural dynamics of CH3NH3PbI3 (MAPbI3) are investigated using real-time TDDFT simulations, revealing that under the electron and hole excitation, the distortion of the inorganic framework (PbI) is primarily driven by the electron occupation of Pb-p and I-p a…
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Understanding the mechanisms of UV-induced degradation is crucial for enhancing the UV stability of perovskite solar cells. The UV-driven structural dynamics of CH3NH3PbI3 (MAPbI3) are investigated using real-time TDDFT simulations, revealing that under the electron and hole excitation, the distortion of the inorganic framework (PbI) is primarily driven by the electron occupation of Pb-p and I-p antibonding states, whereas in the hole case, it is mainly governed by the direct cooling induced distortion. We also find that UV accelerates the rotation of MA+ molecules. Further, a BDO molecule is introduced as a passivant, which suppresses structural distortions and provides multi-phonon channels to dissipate carrier cooling energy. Experimental results confirm the UV-protective role of BDO, with suppressed PbI2 formation and improved device stability. These results clarify the mechanism of the UV-induced degradation in the MAPbI3 perovskite and further elucidate how passivation molecules enhance UV stability.
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Submitted 27 November, 2025;
originally announced November 2025.
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Giant coercivity and enhanced intrinsic anomalous Hall effect at vanishing magnetization in a compensated kagome ferrimagnet
Authors:
Jonathan M. DeStefano,
Elliott Rosenberg,
Guodong Ren,
Yongbin Lee,
Zhenhua Ning,
Olivia Peek,
Kamal Harrison,
Saiful I. Khondaker,
Liqin Ke,
Igor I. Mazin,
Juan Carlos Idrobo,
Jiun-Haw Chu
Abstract:
Ferrimagnets that can be driven to magnetic compensation show promise for use in spintronics as they exhibit a finite anomalous Hall effect at zero magnetic field without having a significant magnetic moment. Compensated ferrimagnet spintronic devices with both a large anomalous Hall effect and a high coercivity would be simultaneously easy to read and difficult to erase. The kagome ferrimagnet Tb…
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Ferrimagnets that can be driven to magnetic compensation show promise for use in spintronics as they exhibit a finite anomalous Hall effect at zero magnetic field without having a significant magnetic moment. Compensated ferrimagnet spintronic devices with both a large anomalous Hall effect and a high coercivity would be simultaneously easy to read and difficult to erase. The kagome ferrimagnet TbMn$_6$Sn$_6$ has been reported to host a large intrinsic anomalous Hall effect. Here, we demonstrate that doping the Mn sites with Cr drives the system towards magnetic compensation. For nearly compensated compositions at low temperatures, giant coercive fields exceeding 14 T are observed. Additionally, Cr doping significantly enhances the intrinsic anomalous Hall effect, which can be attributed to a shift in the Fermi level. Our results extend the range of unique magnetic states observed in kagome materials, demonstrating that chemical doping is an effective strategy to tune and realize these states.
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Submitted 6 February, 2025;
originally announced February 2025.
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Three-dimensional nature of anomalous Hall conductivity in YMn6Sn6-xGax, x ~ 0.55
Authors:
Hari Bhandari,
Zhenhua Ning,
Po-Hao Chang,
Peter E. Siegfried,
Resham B. Regmi,
Mohamed El. Gazzah,
Albert V. Davydov,
Allen G. Oliver,
Liqin Ke,
Igor I. Mazin,
Nirmal J. Ghimire
Abstract:
The unique connectivity of kagome lattices gives rise to topological properties, such as flat bands and Dirac cones. When combined with ferromagnetism and a chemical potential near the 2D Dirac points, this structure offers the potential to realize the highly sought-after topological Chern magnetotransport. Recently, there was considerable excitement surrounding this possibility in the ferrimagnet…
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The unique connectivity of kagome lattices gives rise to topological properties, such as flat bands and Dirac cones. When combined with ferromagnetism and a chemical potential near the 2D Dirac points, this structure offers the potential to realize the highly sought-after topological Chern magnetotransport. Recently, there was considerable excitement surrounding this possibility in the ferrimagnetic kagome metal TbMn$_\mathbf{6}$Sn$_\mathbf{6}$. However, density functional theory (DFT) calculations reveal that the 2D Chern gap lies well above the Fermi energy, challenging its relevance in the observed anomalous Hall conductivity. Here, we investigate YMn$_\mathbf{6}$Sn$_\mathbf{5.45}$Ga$_\mathbf{0.55}$, a compound with similar crystallographic, magnetic, and electronic properties to TbMn$_\mathbf{6}$Sn$_\mathbf{6}$. Our findings show that the intrinsic anomalous Hall conductivity in this material, while comparable in magnitude to that in TbMn$_\mathbf{6}$Sn$_\mathbf{6}$, is fully three-dimensional, thus providing experimental evidence that Hall conductivity in this class of materials does not originate from 2D Chern gaps. Additionally, we confirm that the newly proposed empirical scaling relation for extrinsic Hall conductivity is universally governed by spin fluctuations.
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Submitted 18 November, 2024;
originally announced November 2024.
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Perspective: Floquet engineering topological states from effective models towards realistic materials
Authors:
Fangyang Zhan,
Rui Chen,
Zhen Ning,
Da-Shuai Ma,
Ziming Wang,
Dong-Hui Xu,
Rui Wang
Abstract:
With significant advances in classifying and cataloguing topological matter, the focus of topological physics has shifted towards quantum control, particularly the creation and manipulation of topological phases of matter. Floquet engineering, the concept of tailoring a system by periodic fields, offers a powerful tool to manipulate electronic properties of condensed systems, and even to create ex…
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With significant advances in classifying and cataloguing topological matter, the focus of topological physics has shifted towards quantum control, particularly the creation and manipulation of topological phases of matter. Floquet engineering, the concept of tailoring a system by periodic fields, offers a powerful tool to manipulate electronic properties of condensed systems, and even to create exotic non-equilibrium topological states that are impossibly present in equilibrium scenarios. In this perspective, we give a brief review of recent progress in theoretical investigations of Floquet engineering topological states from effective models towards realistic materials. We show that light irradiation can realize various desired topological states through the introduction of symmetry breaking, such as first- and higher-order Weyl fermions, quadrupole topological insulator with periodic driving and disorder, quantum anomalous Hall effects with a tunable Chern number, as well as beyond. Moreover, based on first-principles calculations and Floquet theorem, we show several realistic material candidates proposed as potential hosts for promising Floquet topological states, facilitating their verification in experiments. We believe that our perspective on Floquet engineering of topological states will advance further studies of rich exotic light-induced phenomena in condensed matter physics.
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Submitted 9 September, 2024; v1 submitted 4 September, 2024;
originally announced September 2024.
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Spin dynamics in itinerant antiferromagnet SrCr$_2$As$_2$
Authors:
Zhenhua Ning,
Pinaki Das,
Y. Lee,
N. S. Sangeetha,
Douglas L. Abernathy,
D. C. Johnston,
R. J. McQueeney,
D. Vaknin,
Liqin Ke
Abstract:
SrCr$_2$As$_2$ is an itinerant antiferromagnet in the same structural family as the SrFe$_2$As$_2$ high-temperature superconductors. We report our calculations of exchange-coupling parameters $J_{ij}$ for SrCr$_2$As$_2$ using a static linear-response method based on first-principles electronic-structure calculations. We find that the dominant nearest-neighbor exchange coupling $J_{\rm{1}} > 0$ is…
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SrCr$_2$As$_2$ is an itinerant antiferromagnet in the same structural family as the SrFe$_2$As$_2$ high-temperature superconductors. We report our calculations of exchange-coupling parameters $J_{ij}$ for SrCr$_2$As$_2$ using a static linear-response method based on first-principles electronic-structure calculations. We find that the dominant nearest-neighbor exchange coupling $J_{\rm{1}} > 0$ is antiferromagnetic whereas the next-nearest-neighbor interaction $J_{\rm{2}} < 0$ is ferromagnetic with $J_{\rm{2}}$/$J_{\rm{1}}$~=~$-0.68$, reinforcing the checkerboard in-plane magnetic structure. Thus, unlike other transition-metal arsenides based on Mn, Fe, or Co, we find no competing magnetic interactions in SrCr$_2$As$_2$, which aligns with experimental findings. Moreover, the orbital resolution of exchange interactions shows that $J_1$ and $J_2$ are dominated by direct exchange mediated by the Cr $d$ orbitals. To validate the calculations we conduct inelastic neutron-scattering measurements on powder samples that show steeply dispersive magnetic excitations arising from the magnetic $Γ$ points and persisting up to energies of at least 175 meV. The spin-wave spectra are then modeled using the Heisenberg Hamiltonian with the theoretically-calculated exchange couplings. The calculated neutron-scattering spectra are in good agreement with the experimental data.
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Submitted 25 April, 2025; v1 submitted 10 August, 2024;
originally announced August 2024.
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Toward a first-principles theory of rare-earth ions in crystals
Authors:
Y. Lee,
Z. Ning,
R. Flint,
R. J. McQueeney,
I. I. Mazin,
Liqin Ke
Abstract:
Density functional theory (DFT), including its extensions designed to treat strongly correlated localized electron systems such as DFT+$U$ and DFT+dynamical mean field theory, has proven exceedingly useful in studying the magnetic properties of solids. However, materials with rare earths ($R$) have remained a notable exception. The most vital rare-earth magnetic properties, such as magnetocrystall…
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Density functional theory (DFT), including its extensions designed to treat strongly correlated localized electron systems such as DFT+$U$ and DFT+dynamical mean field theory, has proven exceedingly useful in studying the magnetic properties of solids. However, materials with rare earths ($R$) have remained a notable exception. The most vital rare-earth magnetic properties, such as magnetocrystalline anisotropy (MA), have been notoriously elusive due to the ubiquitous self-interaction error present in nearly all available DFT flavors. In this work, we show explicitly how the orbital dependence of self-interaction error may contradict Hund's rules and plague MA calculations, and how analyzing DFT metastable states that respect Hund's rules can alleviate the problem. We systematically investigate and discuss several rare-earth-containing families, $R$Co$_5$, $R_2$Fe$_{14}$B, $R$Fe$_{12}$, and $R$Mn$_6$Sn$_6$, to benchmark the MA calculations in DFT+$U$. For all compounds we investigated, we found that our methodology reproduces the magnetic easy-axis, easy-plane, and non-trivial easy-cone anisotropies in full agreement with low-temperature experimental measurements. Besides the fully-numerical ab initio approach, we further illustrate an efficient semi-analytical perturbation method that treats the crystal field as a perturbation in the limit of large spin-orbit coupling. This approach evaluates the rare-earth anisotropy by assessing the dependence of crystal-field energy on spin-quantization axis rotation using $4f$ crystal-field levels obtained from non-spin-orbit calculations. Our analytical method provides a quantitative microscopic understanding of the factors that control MA and can be used for predicting new high-MA materials.
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Submitted 13 July, 2024;
originally announced July 2024.
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Flexible Control of Chiral Superconductivity in Optically Driven Nodal Point Superconductors with Antiferromagnetism
Authors:
Zhen Ning,
Junjie Zeng,
Da-Shuai Ma,
Dong-Hui Xu,
Rui Wang
Abstract:
Recent studies have attracted widespread attention on magnet-superconductor hybrid systems with emergent topological superconductivity. Here, we present the Floquet engineering of realistic two-dimensional topological nodal-point superconductors that are composed of antiferromagnetic monolayers in proximity to an s-wave superconductor. We show that Floquet chiral topological superconductivity aris…
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Recent studies have attracted widespread attention on magnet-superconductor hybrid systems with emergent topological superconductivity. Here, we present the Floquet engineering of realistic two-dimensional topological nodal-point superconductors that are composed of antiferromagnetic monolayers in proximity to an s-wave superconductor. We show that Floquet chiral topological superconductivity arises naturally due to light-induced breaking of the effective time-reversal symmetry. More strikingly, we find that the Floquet chiral topological superconducting phases can be flexibly controlled by irradiating elliptically polarized light, with the photon-dressed quasi-energy spectrum carrying different Chern numbers. Such optically switchable topological transition is attributed to the simultaneous creations (or annihilations) of valley pairs. Our findings provide a feasible approach for achieving the Floquet chiral topological superconductivity with flexible tunability, which would draw extensive attention in experiments.
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Submitted 11 April, 2024;
originally announced April 2024.
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Spin Signature of Majorana Fermions in Topological Nodal-Point Superconductors
Authors:
Junjie Zeng,
James Jun He,
Zhen Ning,
Dong-Hui Xu,
Rui Wang
Abstract:
In two-dimensional topological nodal superconductors, Majorana edge states have been conventionally believed to exhibit only spin-triplet pairing correlations. However, we reveal a substantial spin-singlet pairing component in Majorana edge states of antiferromagnetic topological nodal-point superconductors. This unexpected phenomenon emerges from the interplay between antiferromagnetic order and…
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In two-dimensional topological nodal superconductors, Majorana edge states have been conventionally believed to exhibit only spin-triplet pairing correlations. However, we reveal a substantial spin-singlet pairing component in Majorana edge states of antiferromagnetic topological nodal-point superconductors. This unexpected phenomenon emerges from the interplay between antiferromagnetic order and symmetry, resulting in Majorana edge states with a nearly flat band dispersion, deviating from the strictly flat band. Crucially, this phenomenon is detectable through spin-selective Andreev reflection, where the zero-bias conductance peaks are maximized when the spin of incident electrons is nearly antiparallel to that of Majorana edge excitations. This discovery unveils a unique spin signature for Andreev reflection resonances, advancing our fundamental understanding of spin-dependent mechanisms in topological superconductivity and representing a significant step towards the experimental detection of Majorana fermions.
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Submitted 5 June, 2024; v1 submitted 4 March, 2024;
originally announced March 2024.
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Quantum phase transitions and composite excitations of antiferromagnetic spin trimer chains in a magnetic field
Authors:
Jun-Qing Cheng,
Zhi-Yao Ning,
Han-Qing Wu,
Dao-Xin Yao
Abstract:
Motivated by recent advancements in theoretical and experimental studies of the high-energy excitations on an antiferromagnetic trimer chain, we numerically investigate the quantum phase transition and composite dynamics in this system by applying a magnetic field. The numerical methods we used include the exact diagonalization, density matrix renormalization group, time-dependent variational prin…
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Motivated by recent advancements in theoretical and experimental studies of the high-energy excitations on an antiferromagnetic trimer chain, we numerically investigate the quantum phase transition and composite dynamics in this system by applying a magnetic field. The numerical methods we used include the exact diagonalization, density matrix renormalization group, time-dependent variational principle, and cluster perturbation theory. From calculating the entanglement entropy, we have revealed the phase diagram which includes the XY-I, $1/3$ magnetization plateau, XY-II, and ferromagnetic phases. Both the critical XY-I and XY-II phases are characterized by the conformal field theory with a central charge $c \simeq 1$. By analyzing the dynamic spin structure factor, we elucidate the distinct features of spin dynamics across different phases. In the regime with weak intertrimer interaction, we identify the intermediate-energy and high-energy modes in the XY-I and $1/3$ magnetization plateau phases as internal trimer excitations, corresponding to the propagating of doublons and quartons, respectively. Notably, applying a magnetic field splits the high-energy spectrum into two branches, labeled as the upper quarton and lower quarton. Furthermore, we explore the spin dynamics of a frustrated trimerized model closely related to the quantum magnet \ce{Na_2Cu_3Ge_4O_12}. In the end, we extend our discuss on the possibility of the quarton Bose-Einstein condensation in the trimer systems. Our results are expected to be further verified through the inelastic neutron scattering and resonant inelastic X-ray scattering, and also provide valuable insights for exploring high-energy exotic excitations.
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Submitted 20 November, 2024; v1 submitted 31 January, 2024;
originally announced February 2024.
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Magnetic interactions and excitations in SrMnSb$_2$
Authors:
Zhenhua Ning,
Bing Li,
Weilun Tang,
Arnab Banerjee,
Victor Fanelli,
Doug Abernathy,
Yong Liu,
Benjamin G Ueland,
Robert J. McQueeney,
Liqin Ke
Abstract:
The magnetic interactions in the antiferromagnetic (AFM) Dirac semimetal candidate SrMnSb$_2$ are investigated using \textit{ab initio} linear response theory and inelastic neutron scattering (INS). Our calculations reveal that the first two nearest in-plane couplings ($J_1$ and $J_2$) are both AFM in nature, indicating a significant degree of spin frustration, which aligns with experimental obser…
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The magnetic interactions in the antiferromagnetic (AFM) Dirac semimetal candidate SrMnSb$_2$ are investigated using \textit{ab initio} linear response theory and inelastic neutron scattering (INS). Our calculations reveal that the first two nearest in-plane couplings ($J_1$ and $J_2$) are both AFM in nature, indicating a significant degree of spin frustration, which aligns with experimental observations. The orbital resolution of exchange interactions shows that $J_1$ and $J_2$ are dominated by direct and superexchange, respectively. In a broader context, a rigid-band model suggests that electron doping fills the minority spin channel and results in a decrease in the AFM coupling strength for both $J_1$ and $J_2$. To better compare with INS measurements, we calculate the spin wave spectra within a linear spin wave theory, utilizing the computed exchange parameters. Although the calculated spin wave spectra somewhat overestimate the magnon bandwidth, they exhibit overall good agreement with measurements from INS experiments.
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Submitted 15 May, 2024; v1 submitted 28 January, 2024;
originally announced January 2024.
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Coherent pair injection as a route towards the enhancement of supersolid order in many-body bosonic models
Authors:
Emmanouil Grigoriou,
Zhiyao Ning,
Hang Su,
Benjamin Löckler,
Ming Li,
Yoshitomo Kamiya,
Carlos Navarrete-Benlloch
Abstract:
Over the last couple of decades, quantum simulators have been probing quantum many-body physics with unprecedented levels of control. So far, the main focus has been on the access to novel observables and dynamical conditions related to condensed-matter models. However, the potential of quantum simulators goes beyond the traditional scope of condensed-matter physics: Being based on driven-dissipat…
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Over the last couple of decades, quantum simulators have been probing quantum many-body physics with unprecedented levels of control. So far, the main focus has been on the access to novel observables and dynamical conditions related to condensed-matter models. However, the potential of quantum simulators goes beyond the traditional scope of condensed-matter physics: Being based on driven-dissipative quantum optical platforms, quantum simulators allow for processes that are typically not considered in condensed-matter physics. These processes can enrich in unexplored ways the phase diagram of well-established models. Taking the extended Bose-Hubbard model as the guiding example, in this work we examine the impact of coherent pair injection, a process readily available in, for example, superconducting circuit arrays. The interest behind this process is that, in contrast to the standard injection of single excitations, it can be configured to preserve the U(1) symmetry underlying the model. We prove that this process favors both superfluid and density-wave order, as opposed to insulation or homogeneous states, thereby providing a novel route towards the access of lattice supersolidity.
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Submitted 6 December, 2023;
originally announced December 2023.
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One-Dimensional Crystallographic Etching of Few-Layer WS$_2$
Authors:
Shisheng Li,
Yung-Chang Lin,
Yiling Chiew,
Yunyun Dai,
Zixuan Ning,
Hideaki Nakajima,
Hong En Lim,
Jing Wu,
Yasuhisa Naito,
Toshiya Okazaki,
Zhipei Sun,
Kazu Suenaga,
Yoshiki Sakuma,
Kazuhito Tsukagoshi,
Takaaki Taniguchi
Abstract:
Layer number-dependent band structures and symmetry are vital for the electrical and optical characteristics of two-dimensional (2D) transition metal dichalcogenides (TMDCs). Harvesting 2D TMDCs with tunable thickness and properties can be achieved through top-down etching and bottom-up growth strategies. In this study, we report a pioneering technique that utilizes the migration of in-situ genera…
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Layer number-dependent band structures and symmetry are vital for the electrical and optical characteristics of two-dimensional (2D) transition metal dichalcogenides (TMDCs). Harvesting 2D TMDCs with tunable thickness and properties can be achieved through top-down etching and bottom-up growth strategies. In this study, we report a pioneering technique that utilizes the migration of in-situ generated Na-W-S-O droplets to etch out one-dimensional (1D) nanotrenches in few-layer WS$_2$. 1D WS$_2$ nanotrenches were successfully fabricated on the optically inert bilayer WS$_2$, showing pronounced photoluminescence and second harmonic generation signals. Additionally, we demonstrate the modulation of inkjet-printed Na$_2$WO$_4$-Na$_2$SO$_4$ particles to switch between the etching and growth modes by manipulating the sulfur supply. This versatile approach enables the creation of 1D nanochannels on 2D TMDCs. Our research presents exciting prospects for the top-down and bottom-up fabrication of 1D-2D mixed-dimensional TMDC nanostructures, expanding their use for photonic and optoelectronic applications.
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Submitted 4 October, 2023;
originally announced October 2023.
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Controllable Weyl nodes and Fermi arcs in a light-irradiated carbon allotrope
Authors:
Ruoning Ji,
Xianyong Ding,
Fangyang Zhan,
Xiaoliang Xiao,
Jing Fan,
Zhen Ning,
Rui Wang
Abstract:
The precise control of Weyl physics in realistic materials oers a promising avenue to construct accessible topological quantum systems, and thus draw widespread attention in condensed-matter physics. Here, based on rst-principles calculations, maximally localized Wannier functions based tight-binding model, and Floquet theorem, we study the light-manipulated evolution of Weyl physics in a carbon a…
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The precise control of Weyl physics in realistic materials oers a promising avenue to construct accessible topological quantum systems, and thus draw widespread attention in condensed-matter physics. Here, based on rst-principles calculations, maximally localized Wannier functions based tight-binding model, and Floquet theorem, we study the light-manipulated evolution of Weyl physics in a carbon allotrope C6 crystallizing a face-centered orthogonal structure (fco-C6), an ideal Weyl semimetal with two pairs of Weyl nodes, under the irradiation of a linearly polarized light (LPL). We show that the positions of Weyl nodes and Fermi arcs can be accurately controlled by changing light intensity. Moreover, we employ a low-energy eective k p model to understand light-controllable Weyl physics. The results indicate that the symmetry of light-irradiated fco-C6 can be selectively preserved, which guarantees that the light-manipulated Weyl nodes can only move in the highsymmetry plane in momentum space. Our work not only demonstrates the ecacy of employing periodic driving light elds as an ecient approach to manipulate Weyl physics, but also paves a reliable pathway for designing accessible topological states under light irradiation.
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Submitted 21 August, 2023;
originally announced August 2023.
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Photoinduced High-Chern-Number Quantum Anomalous Hall Effect from Higher-Order Topological Insulators
Authors:
Xiaolin Wan,
Zhen Ning,
Dong-Hui Xu,
Baobing Zheng,
Rui Wang
Abstract:
Quantum anomalous Hall (QAH) insulators with high Chern number host multiple dissipationless chiral edge channels, which are of fundamental interest and promising for applications in spintronics and quantum computing. However, only a limited number of high-Chern-number QAH insulators have been reported to date. Here, we propose a dynamic approach for achieving high-Chern-number QAH phases in perio…
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Quantum anomalous Hall (QAH) insulators with high Chern number host multiple dissipationless chiral edge channels, which are of fundamental interest and promising for applications in spintronics and quantum computing. However, only a limited number of high-Chern-number QAH insulators have been reported to date. Here, we propose a dynamic approach for achieving high-Chern-number QAH phases in periodically driven two-dimensional higher-order topological insulators (HOTIs).In particular, we consider two representative kinds of HOTIs which are characterized by a quantized quadruple moment and the second Stiefel-Whitney number, respectively. Using the Floquet formalism for periodically driven systems, we demonstrate that QAH insulators with tunable Chern number up to four can be achieved. Moreover, we show by first-principles calculations that the monolayer graphdiyne, a realistic HOTI, is an ideal material candidate. Our work not only establishes a strategy for designing high-Chern-number QAH insulators in periodically driven HOTIs, but also provides a powerful approach to investigate exotic topological states in nonequilibrium cases.
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Submitted 18 July, 2023; v1 submitted 13 July, 2023;
originally announced July 2023.
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The One-dimensional Chiral Anomaly and its Disorder Response
Authors:
Zheng Qin,
Dong-Hui Xu,
Zhen Ning,
Rui Wang
Abstract:
The condensed-matter realization of chiral anomaly has attracted tremendous interest in exploring unexpected phenomena of quantum field theory. Here, we show that one-dimensional (1D) chiral anomaly (i.e., 1D nonconservational chiral current under a background electromagnetic field) can be realized in a generalized Su-Schrieffer-Heeger model where a single gapless Dirac cone occurs. Based on the t…
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The condensed-matter realization of chiral anomaly has attracted tremendous interest in exploring unexpected phenomena of quantum field theory. Here, we show that one-dimensional (1D) chiral anomaly (i.e., 1D nonconservational chiral current under a background electromagnetic field) can be realized in a generalized Su-Schrieffer-Heeger model where a single gapless Dirac cone occurs. Based on the topological Thouless pump and anomalous dynamics of chiral displacement, we elucidate that such a system possesses the half-integer quantization of winding number. Moreover, we investigate the evolution of 1D chiral anomaly with respect to two typical types of disorder, i.e., on-site disorder and bond disorder. The results show that the on-site disorder tends to smear the gapless Dirac cone. However, we propose a strategy to stabilize the half-integer quantization, facilitating its experimental detection. Furthermore, we demonstrate that the bond disorder causes a unique crossover with disorder-enhanced topological charge pumping, driving the system into a topological Anderson insulator phase.
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Submitted 9 September, 2023; v1 submitted 27 February, 2023;
originally announced February 2023.
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Robustness of Half-Integer Quantized Hall Conductivity against Disorder in an Anisotropic Dirac Semimetal with Parity Anomaly
Authors:
Zhen Ning,
Xianyong Ding,
Dong-Hui Xu,
Rui Wang
Abstract:
Two-dimensional Dirac semimetals with a single massless Dirac cone exhibit the parity anomaly. Usually, such a kind of anomalous topological semimetallic phase in real materials is unstable where any amount of disorder can drive it into a diffusive metal and destroy the half-integer quantized Hall conductivity as an indicator of parity anomaly. Here, based on low-energy effective model, we propose…
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Two-dimensional Dirac semimetals with a single massless Dirac cone exhibit the parity anomaly. Usually, such a kind of anomalous topological semimetallic phase in real materials is unstable where any amount of disorder can drive it into a diffusive metal and destroy the half-integer quantized Hall conductivity as an indicator of parity anomaly. Here, based on low-energy effective model, we propose an anisotropic Dirac semimetal which explicitly breaks time-reversal symmetry and carries a half-integer quantized Hall conductivity. This topological semimetallic phase can be realized on a deformed honeycomb lattice subjected to a magnetic flux. Moreover, we perceptively investigate the disorder correction to the Hall conductivity. The results show that the effects of disorder can be strongly suppressed and thereby the nearly half-integer quantization of Hall conductivity can exist in a wide region of disorder, indicating that our proposed anisotropic Dirac semimetal is an exciting platform to investigate the parity anomaly phenomena.
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Submitted 12 September, 2023; v1 submitted 26 February, 2023;
originally announced February 2023.
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Coexistence of ferromagnetism and superconductivity at KTaO$_3$ heterointerfaces
Authors:
Zhongfeng Ning,
Jiahui Qian,
Yixin Liu,
Fan Chen,
Mingzhu Zhang,
Liwei Deng,
Xinli Yuan,
Qingqin Ge,
Hua Jin,
Guanqun Zhang,
Wei Peng,
Shan Qiao,
Gang Mu,
Yan Chen,
Wei Li
Abstract:
The coexistence of superconductivity and ferromagnetism is a long-standing issue in superconductivity due to the antagonistic nature of these two ordered states. Experimentally identifying and characterizing novel heterointerface superconductors that coexist with magnetism presents significant challenges. Here, we report the experimental observation of two-dimensional long-range ferromagnetic orde…
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The coexistence of superconductivity and ferromagnetism is a long-standing issue in superconductivity due to the antagonistic nature of these two ordered states. Experimentally identifying and characterizing novel heterointerface superconductors that coexist with magnetism presents significant challenges. Here, we report the experimental observation of two-dimensional long-range ferromagnetic order in the KTaO$_3$ heterointerface superconductor, showing the coexistence of superconductivity and ferromagnetism. Remarkably, our direct current superconducting quantum interference device measurements reveal an in-plane magnetization hysteresis loop persisting above room temperature. Moreover, the first-principles calculations and X-ray magnetic circular dichroism measurements provide decisive insights into the origin of the observed robust ferromagnetism, attributing it to oxygen vacancies that localize electrons in nearby Ta 5$d$ states. Our findings not only suggest KTaO$_3$ heterointerfaces as time-reversal symmetry breaking superconductors, but also inject fresh momentum into the exploration of the intricate interplay between superconductivity and magnetism, enhanced by the strong spin-orbit coupling inherent to the heavy Ta in 5$d$ orbitals of KTaO$_3$ heterointerfaces.
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Submitted 30 May, 2024; v1 submitted 3 February, 2023;
originally announced February 2023.
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Unique quantum metallic state in the titanium sesquioxide heterointerface superconductor
Authors:
Guanqun Zhang,
Yixin Liu,
Zhongfeng Ning,
Guoan Li,
Jinghui Wang,
Yueshen Wu,
Lijie Wang,
Huanyi Xue,
Chunlei Gao,
Zhenghua An,
Jun Li,
Jie Shen,
Gang Mu,
Yan Chen,
Wei Li
Abstract:
The emergence of quantum metallic state marked by a saturating finite electrical resistance in the zero-temperature limit in a variety of two-dimensional superconductors injects an exciting momentum to the realm of heterostructure superconductivity. Despite much research efforts over last few decades, there is not yet a general consensus on the nature of this unexpected quantum metal. Here, we rep…
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The emergence of quantum metallic state marked by a saturating finite electrical resistance in the zero-temperature limit in a variety of two-dimensional superconductors injects an exciting momentum to the realm of heterostructure superconductivity. Despite much research efforts over last few decades, there is not yet a general consensus on the nature of this unexpected quantum metal. Here, we report the observation of a unique quantum metallic state within the hallmark of Bose-metal in the titanium sesquioxide heterointerface superconductor Ti$_2$O$_3$/GaN. Remarkably, the quantum bosonic metallic state continuously tuned by a magnetic field in the vicinity of the two-dimensional superconductivity-metal transition persists in the normal phase, indicating the existence of composite bosons formed by electron Cooper pairs even in the normal phase. Our findings provide a distinct evidence for electron pairing in the normal phase of heterointerface superconductors, and shed fresh light on the pairing nature underlying heterointerface superconductivity.
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Submitted 12 September, 2024; v1 submitted 8 November, 2022;
originally announced November 2022.
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Quantum fluctuations and lineshape anomaly in a high-$β$ silver-coated InP-based metallic nanolaser
Authors:
A. Koulas-Simos,
J. Buchgeister,
M. Drechsler,
T. Zhang,
K. Laiho,
G. Sinatkas,
J. Xu,
F. Lohof,
Q. Kan,
R. K. Zhang,
F. Jahnke,
C. Gies,
W. W. Chow,
C. Z. Ning,
S. Reitzenstein
Abstract:
Metallic nanocavity lasers provide important technological advancement towards even smaller integrable light sources. They give access to widely unexplored lasing physics in which the distinction between different operational regimes, like those of thermal or a coherent light emission, becomes increasingly challenging upon approaching a device with a near-perfect spontaneous-emission coupling fact…
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Metallic nanocavity lasers provide important technological advancement towards even smaller integrable light sources. They give access to widely unexplored lasing physics in which the distinction between different operational regimes, like those of thermal or a coherent light emission, becomes increasingly challenging upon approaching a device with a near-perfect spontaneous-emission coupling factor $β$. In fact, quantum-optical studies have to be employed to reveal a transition to coherent emission in the intensity fluctuation behavior of nanolasers when the input-output characteristic appears thresholdless for $β= 1$ nanolasers. Here, we identify a new indicator for lasing operation in high-$β$ lasers by showing that stimulated emission can give rise to a lineshape anomaly manifesting as a transition from a Lorentzian to a Gaussian component in the emission linewidth that dominates the spectrum above the lasing threshold.
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Submitted 14 January, 2022;
originally announced January 2022.
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Tailoring Quadrupole Topological Insulators with Periodic Driving and Disorder
Authors:
Zhen Ning,
Bo Fu,
Dong-Hui Xu,
Rui Wang
Abstract:
The quadrupole topological insulator (QTI) has attracted intense studies as a prototype of symmetry-protected higher-order topological phases of matter with a quantized quadrupole moment. The realization of QTIs has been reported in various static settings with periodic structures. Here, we theoretically investigate topological phase transitions and establish the QTI phase in a periodically driven…
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The quadrupole topological insulator (QTI) has attracted intense studies as a prototype of symmetry-protected higher-order topological phases of matter with a quantized quadrupole moment. The realization of QTIs has been reported in various static settings with periodic structures. Here, we theoretically investigate topological phase transitions and establish the QTI phase in a periodically driven system with disorder. In the clean limit, the Floquet QTI phase emerges from a topologically trivial band structure driven by elliptically polarized irradiation. More strikingly, starting from a pure and static system with trivial topology, we unveil an intriguing QTI phase which necessitates the simultaneous presence of disorder and periodic driving. Furthermore, we reveal that particle-hole symmetry is sufficient to protect the QTI. Our work not only establishes a new strategy to design QTIs but also enriches the symmetry-protected mechanism of higher-order topology.
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Submitted 17 January, 2022; v1 submitted 7 January, 2022;
originally announced January 2022.
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Spontaneous rotational symmetry breaking in KTaO$_3$ heterointerface superconductors
Authors:
Guanqun Zhang,
Lijie Wang,
Jinghui Wang,
Guoan Li,
Guangyi Huang,
Guang Yang,
Huanyi Xue,
Zhongfeng Ning,
Yueshen Wu,
Jin-Peng Xu,
Yanru Song,
Zhenghua An,
Changlin Zheng,
Jie Shen,
Jun Li,
Yan Chen,
Wei Li
Abstract:
Broken symmetries play a fundamental role in superconductivity and influence many of its properties in a profound way. Understanding these symmetry breaking states is essential to elucidate the various exotic quantum behaviors in non-trivial superconductors. Here, we report an experimental observation of spontaneous rotational symmetry breaking of superconductivity at the heterointerface of amorph…
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Broken symmetries play a fundamental role in superconductivity and influence many of its properties in a profound way. Understanding these symmetry breaking states is essential to elucidate the various exotic quantum behaviors in non-trivial superconductors. Here, we report an experimental observation of spontaneous rotational symmetry breaking of superconductivity at the heterointerface of amorphous (a)-YAlO$_3$/KTaO$_3$(111) with a superconducting transition temperature of 1.86 K. Both the magnetoresistance and superconducting critical field in an in-plane field manifest striking twofold symmetric oscillations deep inside the superconducting state, whereas the anisotropy vanishes in the normal state, demonstrating that it is an intrinsic property of the superconducting phase. We attribute this behavior to the mixed-parity superconducting state, which is an admixture of \emph{s}-wave and \emph{p}-wave pairing components induced by strong spin-orbit coupling inherent to inversion symmetry breaking at the heterointerface of a-YAlO$_3$/KTaO$_3$. Our work suggests an unconventional nature of the underlying pairing interaction in the KTaO$_3$ heterointerface superconductors, and brings a new broad of perspective on understanding non-trivial superconducting properties at the artificial heterointerfaces.
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Submitted 1 April, 2023; v1 submitted 10 November, 2021;
originally announced November 2021.
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Floquet Valley-Polarized Quantum Anomalous Hall State in Nonmagnetic Heterobilayers
Authors:
Fangyang Zhan,
Zhen Ning,
Li-Yong Gan,
Baobing Zheng,
Jing Fan,
Rui Wang
Abstract:
The valley-polarized quantum anomalous Hall (VQAH) state, which forwards a strategy for combining valleytronics and spintronics with nontrivial topology, attracts intensive interest in condensed-matter physics. So far, the explored VQAH states have still been limited to magnetic systems. Here, using the low-energy effective model and Floquet theorem, we propose a different mechanism to realize the…
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The valley-polarized quantum anomalous Hall (VQAH) state, which forwards a strategy for combining valleytronics and spintronics with nontrivial topology, attracts intensive interest in condensed-matter physics. So far, the explored VQAH states have still been limited to magnetic systems. Here, using the low-energy effective model and Floquet theorem, we propose a different mechanism to realize the Floquet VQAH state in nonmagnetic heterobilayers under light irradiation. We then realize this proposal via first-principles calculations in transition metal dichalcogenide heterobilayers, which initially possess the time-reversal invariant valley quantum spin Hall (VQSH) state. By irradiating circularly polarized light, the time-reversal invariant VQSH state can evolve into the VQAH state, behaving as an optically switchable topological spin-valley filter. These findings not only offer a rational scheme to realize the VQAH state without magnetic orders, but also pave a fascinating path for designing topological spintronic and valleytronic devices.
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Submitted 3 November, 2021; v1 submitted 21 October, 2021;
originally announced October 2021.
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Photoinduced Quantum Anomalous Hall States in the Topological Anderson Insulator
Authors:
Zhen Ning,
Baobing Zheng,
Dong-Hui Xu,
Rui Wang
Abstract:
The realization of the quantum anomalous Hall (QAH) effect without magnetic doping attracts intensive interest since magnetically doped topological insulators usually possess inhomogeneity of ferromagnetic order. Here, we propose a different strategy to realize intriguing QAH states arising from the interplay of light and non-magnetic disorder in two-dimensional topologically trivial systems. By c…
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The realization of the quantum anomalous Hall (QAH) effect without magnetic doping attracts intensive interest since magnetically doped topological insulators usually possess inhomogeneity of ferromagnetic order. Here, we propose a different strategy to realize intriguing QAH states arising from the interplay of light and non-magnetic disorder in two-dimensional topologically trivial systems. By combining the Born approximation and Floquet theory, we show that a time-reversal invariant disorder-induced topological insulator, known as the topological Anderson insulator (TAI), would evolve into a time-reversal broken TAI and then into a QAH insulator by shining circularly polarized light. We utilize spin and charge Hall conductivities, which can be measured in experiments directly, to distinguish these three different topological phases. This work not only offers an exciting opportunity to realize the high-temperature QAH effect without magnetic orders, but also is important for applications of topological states to spintronics.
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Submitted 15 August, 2021;
originally announced August 2021.
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Relative Cooling Power Enhancement by Tuning Magneto-structural Stability in Ni-Mn-In Heusler Alloys
Authors:
Jing-Han Chen,
Nickolaus M. Bruno,
Zhenhua Ning,
William A. Shelton,
Ibrahim Karaman,
Yujin Huang,
Jianguo Li,
Joseph H. Ross Jr
Abstract:
Off-stoichiometric Ni$_2$MnIn Heusler alloys have drawn recent attention due to their large magnetocaloric entropy change associated with the first-order magneto-structural transition. Here we present crystal structural, calorimetric and magnetic studies of three compositions. Temperature-dependent X-ray diffraction shows clear structural transition from a 6M modulated monoclinic to a L2$_1$ cubic…
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Off-stoichiometric Ni$_2$MnIn Heusler alloys have drawn recent attention due to their large magnetocaloric entropy change associated with the first-order magneto-structural transition. Here we present crystal structural, calorimetric and magnetic studies of three compositions. Temperature-dependent X-ray diffraction shows clear structural transition from a 6M modulated monoclinic to a L2$_1$ cubic. A significant enhancement of relative cooling power (RCP) was achieved by tuning the magnetic and structural stability through minor compositional changes, with the measured results quantitatively close to the prediction as a function of the ratio between the martensitic transition ($T_m$) temperature and austenite Curie temperature ($T_C$) although the maximal magnetic induced entropy change ($ΔS_{max}$) reduction is observed in the same time. The results provided an evaluation guideline of RCPs as well as magnetic-induced entropy change in designing practical active materials.
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Submitted 17 January, 2018; v1 submitted 6 October, 2017;
originally announced October 2017.
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Spin Density wave instability in a ferromagnet
Authors:
Yan Wu,
Zhenhua Ning,
Huibo Cao,
Guixin Cao,
K. A. Benavides,
Gregory T. McCandless,
R. Jin,
Julia Y. Chan,
W. A. Shelton,
J. F. DiTusa
Abstract:
Ferromagnetic (FM) and incommensurate spin-density wave (ISDW) states are an unusual set of competing magnetic orders that are seldom observed in the same material without application of a polarizing magnetic field. We report, for the first time, the discovery of an ISDW state that is derived from a FM ground state through a Fermi surface (FS) instability in Fe$_3$Ga$_4$. This was achieved by comb…
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Ferromagnetic (FM) and incommensurate spin-density wave (ISDW) states are an unusual set of competing magnetic orders that are seldom observed in the same material without application of a polarizing magnetic field. We report, for the first time, the discovery of an ISDW state that is derived from a FM ground state through a Fermi surface (FS) instability in Fe$_3$Ga$_4$. This was achieved by combining neutron scattering experiments with first principles simulations. Neutron diffraction demonstrates that Fe$_3$Ga$_4$ is in an ISDW state at intermediate temperatures and that there is a conspicuous re-emergence of ferromagnetism above 360 K. First principles calculations show that the ISDW ordering wavevector is in excellent agreement with a prominent nesting condition in the spin-majority FS demonstrating the discovery of a novel instability for FM metals; ISDW formation due to Fermi surface nesting in a spin-polarized Fermi surface.
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Submitted 25 July, 2017; v1 submitted 21 April, 2017;
originally announced April 2017.
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Atomically sharp 1D SbSeI, SbSI and SbSBr with high stability and novel properties for microelectronic, optoelectronic, and thermoelectric applications
Authors:
Bo Peng,
Ke Xu,
Hao Zhang,
Zeyu Ning,
Hezhu Shao,
Gang Ni,
Hongliang Lu,
Xiangchao Zhang,
Yongyuan Zhu,
Heyuan Zhu
Abstract:
In scaling of transistor dimensions with low source-to-drain currents, 1D semiconductors with certain electronic properties are highly desired. We discover three new 1D materials, SbSeI, SbSI and SbSBr with high stability and novel electronic properties based on first principles calculations. Both dynamical and thermal stability of these 1D materials are examined. The bulk-to-1D transition results…
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In scaling of transistor dimensions with low source-to-drain currents, 1D semiconductors with certain electronic properties are highly desired. We discover three new 1D materials, SbSeI, SbSI and SbSBr with high stability and novel electronic properties based on first principles calculations. Both dynamical and thermal stability of these 1D materials are examined. The bulk-to-1D transition results in dramatic changes in band gap, effective mass and static dielectric constant due to quantum confinement, making 1D SbSeI a highly promising channel material for transistors with gate length shorter than 1 nm. Under small uniaxial strain, these materials are transformed from indirect into direct band gap semiconductors, paving the way for optoelectronic devices and mechanical sensors. Moreover, the thermoelectric performance of these materials is significantly improved over their bulk counterparts. Finally, we demonstrate the experimental feasibility of synthesizing such atomically sharp V-VI-VII compounds. These highly desirable properties render SbSeI, SbSI and SbSBr promising 1D materials for applications in future microelectronics, optoelectronics, mechanical sensors, and thermoelectrics.
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Submitted 16 March, 2017;
originally announced March 2017.
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Room-temperature Continuous-wave Lasing from Monolayer Molybdenum Ditelluride with a Silicon Nanobeam Cavity
Authors:
Yongzhuo Li,
Jianxing Zhang,
Dandan Huang,
Hao Sun,
Fan Fan,
Jiabi Feng,
Zhen Wang,
C. Z. Ning
Abstract:
Monolayer transition metal dichalcogenides (TMDs) provide the most efficient optical gain materials and have potential for making nanolasers with the smallest gain media with lowest energy consumption. But lasing demonstrations based on TMDs have so far been limited to low temperatures. Here, we demonstrate the first room-temperature laser operation in the infrared wavelengths from a monolayer of…
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Monolayer transition metal dichalcogenides (TMDs) provide the most efficient optical gain materials and have potential for making nanolasers with the smallest gain media with lowest energy consumption. But lasing demonstrations based on TMDs have so far been limited to low temperatures. Here, we demonstrate the first room-temperature laser operation in the infrared wavelengths from a monolayer of molybdenum ditelluride on a silicon photonic-crystal nanobeam cavity. Our demonstration is made possible by a unique choice of TMD material with emission wavelength below silicon absorption, combined with the high Q-cavity design by silicon nanobeam. Lasing at 1132 nm is demonstrated at room-temperature pumped by a continuous-wave laser, with a threshold density at 6.6 W/cm2. The room-temperature linewidth of 0.202 nm is the narrowest with the corresponding Q of 5603, the largest observed for a TMD laser. This demonstration establishes TMDs as practical nanolaser materials. The silicon structures provide additional benefits for silicon-compatible nanophotonic applications in the important infrared wavelengths.
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Submitted 26 January, 2017;
originally announced January 2017.
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The anisotropic ultrahigh hole mobility in strain-engineering two-dimensional penta-SiC$_2$
Authors:
Yuanfeng Xu,
Zeyu Ning,
Hao Zhang,
Gang Ni,
Hezhu Shao,
Bo Peng,
Xiangchao Zhang,
Xiaoying He,
Yongyuan Zhu,
Heyuan Zhu
Abstract:
Using the first-principles calculations based on density functional theory, we systematically investigate the strain-engineering (tensile and compressive strain) electronic, mechanical and transport properties of monolayer penta-SiC$_2$. By applying an in-plane tensile or compressive strain, it is easy to modulate the electronic band structure of monolayer penta-SiC$_2$, which subsequently changes…
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Using the first-principles calculations based on density functional theory, we systematically investigate the strain-engineering (tensile and compressive strain) electronic, mechanical and transport properties of monolayer penta-SiC$_2$. By applying an in-plane tensile or compressive strain, it is easy to modulate the electronic band structure of monolayer penta-SiC$_2$, which subsequently changes the effective mass of carriers. Furthermore, the obtained electronic properties are predicted to change from indirectly semiconducting to metallic. More interestingly, at room temperature, uniaxial strain can enhance the hole mobility of penta-SiC$_2$ along a particular direction by almost three order in magnitude, $i.e.$ from 2.59 $\times10^3 cm^2/V s$ to 1.14 $\times10^6 cm^2/V s$ (larger than the carrier mobility of graphene, 3.5 $\times10^5 cm^2/V s$), with little influence on the electron mobility. The high carrier mobility of monolayer penta-SiC$_2$ may lead to many potential applications in high-performance electronic and optoelectronic devices
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Submitted 13 January, 2017;
originally announced January 2017.
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Phase-locked array of quantum cascade lasers with an intracavity spatial filter
Authors:
Lei Wang,
Jinchuan Zhang,
Zhiwei Jia,
Yue Zhao,
Chuanwei Liu,
Yinghui Liu,
Shenqiang Zhai,
Zhuo Ning,
Fengqi Liu
Abstract:
Phase-locking an array of quantum cascade lasers is an effective way to achieve higher output power and beam shaping. In this article, based on Talbot effect, we show a new-type phase-locked array of mid-infrared quantum cascade lasers with an integrated spatial- filtering Talbot cavity. All the arrays show stable in-phase operation from the threshold current to full power current. The beam diverg…
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Phase-locking an array of quantum cascade lasers is an effective way to achieve higher output power and beam shaping. In this article, based on Talbot effect, we show a new-type phase-locked array of mid-infrared quantum cascade lasers with an integrated spatial- filtering Talbot cavity. All the arrays show stable in-phase operation from the threshold current to full power current. The beam divergence of the array device is smaller than that of a single-ridge laser. We use the multi-slit Fraunhofer diffraction mode to interpret the far-field radiation profile and give a solution to get better beam quality. The maximum power is just about 5 times that of a single-ridge laser for eleven-laser array device and 3 times for seven-laser array device. Considering the great modal selection ability, simple fabricating process and the potential for achieving better beam quality and smaller cavity loss, this new-type phase-locked array may be a hopeful and elegant solution to get high power or beam shaping.
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Submitted 17 December, 2016; v1 submitted 23 November, 2016;
originally announced November 2016.
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Stability and Strength of Atomically Thin Borophene from First Principles Calculations
Authors:
Bo Peng,
Hao Zhang,
Hezhu Shao,
Zeyu Ning,
Yuanfeng Xu,
Hongliang Lu,
David Wei Zhang,
Heyuan Zhu
Abstract:
A new two-dimensional (2D) material, borophene (2D boron sheet), has been grown successfully recently on single crystal Ag substrates by two parallel experiments [Mannix \textit{et al., Science}, 2015, \textbf{350}, 1513] [Feng \textit{et al., Nature Chemistry}, 2016, \textbf{advance online publication}]. Three main structures have been proposed ($β_{12}$, $χ_3$ and striped borophene). However, th…
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A new two-dimensional (2D) material, borophene (2D boron sheet), has been grown successfully recently on single crystal Ag substrates by two parallel experiments [Mannix \textit{et al., Science}, 2015, \textbf{350}, 1513] [Feng \textit{et al., Nature Chemistry}, 2016, \textbf{advance online publication}]. Three main structures have been proposed ($β_{12}$, $χ_3$ and striped borophene). However, the stability of three structures is still in debate. Using first principles calculations, we examine the dynamical, thermodynamical and mechanical stability of $β_{12}$, $χ_3$ and striped borophene. Free-standing $β_{12}$ and $χ_3$ borophene is dynamically, thermodynamically, and mechanically stable, while striped borophene is dynamically and thermodynamically unstable due to high stiffness along $a$ direction. The origin of high stiffness and high instability in striped borophene along $a$ direction can both be attributed to strong directional bonding. This work provides a benchmark for examining the relative stability of different structures of borophene.
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Submitted 20 August, 2016;
originally announced August 2016.
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TDDFT calculations for excitation spectra of III-V ternary alloys
Authors:
Zhenhua Ning,
Ching-Tarng Liang,
Yia-Chung Chang
Abstract:
We adopted the time-dependent density functional theory (TDDFT) within the linear augmented Slater-type orbitals (LASTO) basis and the cluster averaging method to compute the {\color{red}excitation} spectra of III-V ternary alloys with arbitrary concentration $x$. The TDDFT was carried out with the use of adiabatic meta-generalized gradient approximation (mGGA), which contains the $1/q^2$ singular…
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We adopted the time-dependent density functional theory (TDDFT) within the linear augmented Slater-type orbitals (LASTO) basis and the cluster averaging method to compute the {\color{red}excitation} spectra of III-V ternary alloys with arbitrary concentration $x$. The TDDFT was carried out with the use of adiabatic meta-generalized gradient approximation (mGGA), which contains the $1/q^2$ singularity in the dynamical exchange-correlation kernel ($f_{XC,00}(\mathbf{q})$) as $q\rightarrow 0$. We found that by using wave functions obtained in local density approximation (LDA) while using mGGA to compute self-energy correction to the band structures, we can get {\color{red} good overall} agreement between theoretical results and experimental data for the excitation spectra. Thus, our studies provide some insight into the theoretical calculation of optical spectra of semiconductor alloys.
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Submitted 22 July, 2017; v1 submitted 9 October, 2014;
originally announced October 2014.
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Correlation of interfacial bonding mechanism and equilibrium conductance of molecular junctions
Authors:
Zhanyu Ning,
Jingsi Qiao,
Wei Ji,
Hong Guo
Abstract:
We report theoretical investigations on the role of interfacial bonding mechanism and its resulting structures to quantum transport in molecular wires. Two bonding mechanisms for the Au-S bond in an Au(111)/1,4-benzenedithiol(BDT)/Au(111) junction were identified by ab initio calculation, confirmed by a recent experiment, which, we showed, critically control charge conduction. It was found, for Au…
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We report theoretical investigations on the role of interfacial bonding mechanism and its resulting structures to quantum transport in molecular wires. Two bonding mechanisms for the Au-S bond in an Au(111)/1,4-benzenedithiol(BDT)/Au(111) junction were identified by ab initio calculation, confirmed by a recent experiment, which, we showed, critically control charge conduction. It was found, for Au/ BDT/Au junctions, the hydrogen atom, bound by a dative bond to the Sulfur, is energetically non-dissociative after the interface formation. The calculated conductance and junction breakdown forces of H-non-dissociative Au/BDT/Au devices are consistent with the experimental values, while the H-dissociated devices, with the interface governed by typical covalent bonding, give conductance more than an order of magnitude larger. By examining the scattering states that traverse the junctions, we have revealed that mechanical and electric properties of a junction have strong correlation with the bonding configuration. This work clearly demonstrates that the interfacial details, rather than previously believed many-body effects, is of vital importance for correctly predicting equilibrium conductance of molecular junctions; and manifests that the interfacial contact must be carefully understood for investigating quantum transport properties of molecular nanoelectronics.
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Submitted 28 November, 2014; v1 submitted 27 July, 2009;
originally announced July 2009.
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Scaling of Nonlinear Longitudinal and Hall Resistivities near the Vortex Glass Transition
Authors:
X. Hu,
L. He,
L. Yin,
Z. H. Ning,
H. Y. Xu,
X. L. Xu,
J. D. Guo,
C. Y. Li,
D. L. Yin
Abstract:
We show that the longitudinal current-voltage characteristics of superconductors in mixed state have the general form of extended power law. Isotherms simulated from this nonlinear equation fit the experimental I-V data of Strachan et al. [ Phys. Rev. Lett. {\bf 87}, 067007 (2001)]. We determine the average pinning force in the flux creep and strong pinning regime and discuss both the puzzling s…
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We show that the longitudinal current-voltage characteristics of superconductors in mixed state have the general form of extended power law. Isotherms simulated from this nonlinear equation fit the experimental I-V data of Strachan et al. [ Phys. Rev. Lett. {\bf 87}, 067007 (2001)]. We determine the average pinning force in the flux creep and strong pinning regime and discuss both the puzzling scaling behavior $ρ_{xy}\proptoρ_{xx}^β$ and a recently found new scaling relationship of nonlinear Hall resistivity $ρ_{xy}(T)$.
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Submitted 21 October, 2005;
originally announced October 2005.
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First-principles calculation on the transport properties of molecular wires between Au clusters under equilibrium
Authors:
Zhanyu Ning,
Jingzhe Chen,
Shimin Hou,
Jiaxing Zhang,
Zhenyu Liang,
Jin Zhang,
Rushan Han
Abstract:
Based on the matrix Green's function method combined with hybrid tight-binding / density functional theory, we calculate the conductances of a series of gold-dithiol molecule-gold junctions including benzenedithiol (BDT), benzenedimethanethiol (BDMT), hexanedithiol (HDT), octanedithiol (ODT) and decanedithiol (DDT). An atomically-contacted extended molecule model is used in our calculation. As a…
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Based on the matrix Green's function method combined with hybrid tight-binding / density functional theory, we calculate the conductances of a series of gold-dithiol molecule-gold junctions including benzenedithiol (BDT), benzenedimethanethiol (BDMT), hexanedithiol (HDT), octanedithiol (ODT) and decanedithiol (DDT). An atomically-contacted extended molecule model is used in our calculation. As an important procedure, we determine the position of the Fermi level by the energy reference according to the results from ultraviolet photoelectron spectroscopy (UPS) experiments. After considering the experimental uncertainty in UPS measurement, the calculated results of molecular conductances near the Fermi level qualitatively agree with the experimental values measured by Tao et. al. [{\it Science} 301, 1221 (2003); {\it J. Am. Chem. Soc.} 125, 16164 (2003); {\it Nano. Lett.} 4, 267 (2004).]
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Submitted 12 July, 2005; v1 submitted 22 April, 2005;
originally announced April 2005.
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Critical Scaling of Extended Power Law I-V Isotherms near Vortex Glass Transition
Authors:
Z. H. Ning,
X. Hu,
K. X. Chen,
L. Yin,
G. Lu,
X. L. Xu,
J. D. Guo,
F. R. Wang,
C. Y. Li,
D. L. Yin
Abstract:
In view of the question about the vortex glass theory of the freezing of disordered vortex matter raised by recent experimental observations we reinvestigate the critical scaling of high $T_c$ superconductors. We find that dc current-voltage characteristic of mixed state superconductors has the general form of extended power law which is based on the Ginzburg-Landau (GL) functional in the simila…
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In view of the question about the vortex glass theory of the freezing of disordered vortex matter raised by recent experimental observations we reinvestigate the critical scaling of high $T_c$ superconductors. We find that dc current-voltage characteristic of mixed state superconductors has the general form of extended power law which is based on the Ginzburg-Landau (GL) functional in the similar way as the vortex glass theory. Isotherms simulated from this nonlinear equation fit the experimental I-V data of Strachan et al.[Phys.Rev.Lett. 87, 067007 (2001)]. The puzzling question of the derivative plot for the I-V curves and the controversy surrounding the values of critical exponents are also discussed.
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Submitted 12 December, 2004; v1 submitted 9 July, 2004;
originally announced July 2004.
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Properties of a Dilute Bose Gas near a Feshbach Resonance
Authors:
Lan Yin,
Zhen-Hua Ning
Abstract:
In this paper, properties of a homogeneous Bose gas with a Feshbach resonance are studied in the dilute region at zero temperature. The stationary state contains condensations of atoms and molecules. The ratio of the molecule density to the atom density is $πna^3$. There are two types of excitations, molecular excitations and atomic excitations. Atomic excitations are gapless, consistent with th…
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In this paper, properties of a homogeneous Bose gas with a Feshbach resonance are studied in the dilute region at zero temperature. The stationary state contains condensations of atoms and molecules. The ratio of the molecule density to the atom density is $πna^3$. There are two types of excitations, molecular excitations and atomic excitations. Atomic excitations are gapless, consistent with the traditional theory of a dilute Bose gas. The molecular excitation energy is finite in the long wavelength limit as observed in recent experiments on $^{85}$Rb. In addition, the decay process of the condensate is studied. The coefficient of the three-body recombination rate is about 140 times larger than that of a Bose gas without a Feshbach resonance, in reasonably good agreement with the experiment on $^{23}$Na.
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Submitted 7 July, 2003; v1 submitted 24 April, 2003;
originally announced April 2003.
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Scaling of ac Susceptibility and Nonlinear Response in High-temperature Superconductors
Authors:
K. X. Chen,
Z. H. Ning,
H. Y. Xu,
Z. Qi,
G. Lu,
F. R. Wang,
D. L. Yin
Abstract:
The magnetic ac susceptibility of high-temperature superconductors is shown to obey some scaling relations.We try to ananlyse this behavior within the framework of a common nonlinear response function of mixed state.The derived equations for critical current and ac susceptibility (x(T)) agree with the scaling relations of experimental data.
The magnetic ac susceptibility of high-temperature superconductors is shown to obey some scaling relations.We try to ananlyse this behavior within the framework of a common nonlinear response function of mixed state.The derived equations for critical current and ac susceptibility (x(T)) agree with the scaling relations of experimental data.
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Submitted 17 September, 2002;
originally announced September 2002.