Showing 1–50 of 66 results for author: Sha, H

NanoBTE: Fast Iterative Solution of the Phonon Boltzmann Transport Equation for Nanoscale Heat Transport

Authors: Hongjiang Chen, Hai-Xuan Lin, Xiaole Tian, Hongyu Chen, Juan Zhang, Shengyao Yan, Hezhu Shao, Yu Wu, Junjie Liu, Hao Zhang

Abstract: Nanoscale heat dissipation has become a critical challenge in advanced semiconductor devices, where phonon transport can strongly deviate from the classical Fourier description due to the boundary scattering and ballistic effects. In this work, we propose NanoBTE, a deterministic finite-volume solver for the non-gray phonon Boltzmann transport equation under the relaxation-time approximation. The… ▽ More Nanoscale heat dissipation has become a critical challenge in advanced semiconductor devices, where phonon transport can strongly deviate from the classical Fourier description due to the boundary scattering and ballistic effects. In this work, we propose NanoBTE, a deterministic finite-volume solver for the non-gray phonon Boltzmann transport equation under the relaxation-time approximation. The solver supports complex two- and three-dimensional geometries, band-resolved phonon properties, discrete-ordinates angular quadrature, volumetric heat generation, and multiple phonon boundary conditions, including thermalizing, diffuse, and specular reflections. %To improve the efficiency of multiscale simulations, both sequential and synthetic iterative schemes are implemented, where the latter couples the microscopic phonon transport equation with a macroscopic diffusion-type temperature equation to accelerate convergence in near-diffusive regimes. Both sequential and synthetic iterative options are implemented for the steady-state solution. Furthermore, NanoBTE adopts a band-direction task decomposition strategy, enabling efficient MPI-based CPU parallelization and GPU acceleration of the dominant sparse transport operations. △ Less

Submitted 24 July, 2026; v1 submitted 3 July, 2026; originally announced July 2026.

Comments: 29 pages, 9 figures

Operando spectro-ptychography reveals dynamical charge-storage and degradation pathways in redox-active electrodes

Authors: Xiao Zhao, Yuchen Cao, Evan Z Carlson, Angel Burgos, Daniel Jacobs, Hanfeng Zhong, Lily Taylor, Haozhi Sha, Feng-yang Chen, Yu Shan, Hendrik Ohldag, Alexander Ditter, José A. Rodriguez, David Shapiro, William Chueh, Jianwei Miao

Abstract: Electrochemical reactions at buried electrode-electrolyte interfaces govern how redox-active materials store and release energy. However, these reactions are difficult to visualize because chemical and morphological changes occur simultaneously over distinct length and time scales. Existing operando microscopies often require trade-offs among chemical sensitivity, spatial resolution and temporal r… ▽ More Electrochemical reactions at buried electrode-electrolyte interfaces govern how redox-active materials store and release energy. However, these reactions are difficult to visualize because chemical and morphological changes occur simultaneously over distinct length and time scales. Existing operando microscopies often require trade-offs among chemical sensitivity, spatial resolution and temporal resolution. Direct nanoscale tracking of such processes throughout extended timescale has therefore remained out of reach. Here, we develop a fast and robust operando soft X-ray spectro-ptychography platform that delivers chemical-state-resolved spatiotemporal movies of redox-active electrodes over the full battery lifetime. Applied to an alkaline Fe anode, the method reveals that reversible charge storage gives way to degradation through two competing processes: rapid hydroxide insertion that drives early reversible cycling, and slower dissolution-redeposition that redistributes Fe, enlarges FeOOH particles, and ultimately causes capacity loss. By separating fast charge-storage chemistry from slower degradation chemistry in operando and at both single-particle and particle ensemble level, this work establishes spectro-ptychography as a general approach for studying dynamic redox transformations in batteries, electrocatalysts, and other electrochemical materials. △ Less

Submitted 23 June, 2026; originally announced June 2026.

Comments: 46 pages, 4 figures

Deterministic Loop Stochastic Series Expansion Algorithm for Quantum Spin Models in Magnetic Fields

Authors: Liuyun Dao, Yan-Cheng Wang, Hui Shao

Abstract: The stochastic series expansion (SSE) algorithm is one of the most powerful quantum Monte Carlo methods and has been extensively applied to the study of quantum many body systems. Its efficiency is particularly enhanced with a deterministic loop update scheme in the study of the S=1/2 quantum spin systems that preserve SU(2) spin rotational symmetry. Once the symmetry is broken, such as by an exte… ▽ More The stochastic series expansion (SSE) algorithm is one of the most powerful quantum Monte Carlo methods and has been extensively applied to the study of quantum many body systems. Its efficiency is particularly enhanced with a deterministic loop update scheme in the study of the S=1/2 quantum spin systems that preserve SU(2) spin rotational symmetry. Once the symmetry is broken, such as by an external field, a directed loop method is typically required, resulting in a significant reduction in efficiency. Inspired by the SSE approach developed for the quantum Ising model, we introduce a deterministic loop SSE method that is particularly suited for antiferromagnetic systems under a staggered magnetic field. This method enables separate investigations of longitudinal and transverse modes in magnetically ordered phases arising from spontaneous symmetry breaking. We benchmark the performance of our algorithm against the standard directed loop approach applied to the antiferromagnetic Heisenberg chain and demonstrate that our method substantially reduces CPU time per Monte Carlo step, thereby can outperform the directed loop algorithm in efficiency. △ Less

Submitted 6 April, 2026; originally announced April 2026.

Comments: 10 pages,12 figures

High-Throughput In-Situ Fabrication of Fibrous Membranes Enables Scalable Passive Radiative Cooling

Authors: Hanzhuo Shao, Xiaoli Huang, Xuemei Huang, Jin Zhao, Nailin Xing, Hua Xu, Weijie Song, Yuehui Lu

Abstract: Deploying fibrous membranes for passive daytime radiative cooling (PDRC) on large and irregular surfaces is highly desirable but remains challenging, owing to the slow deposition rates and the need for electrically conductive substrates in conventional electrospinning. Here, we demonstrate a high-throughput in-situ strategy for fabricating nanocomposite PDRC fibrous membranes via solution blow spi… ▽ More Deploying fibrous membranes for passive daytime radiative cooling (PDRC) on large and irregular surfaces is highly desirable but remains challenging, owing to the slow deposition rates and the need for electrically conductive substrates in conventional electrospinning. Here, we demonstrate a high-throughput in-situ strategy for fabricating nanocomposite PDRC fibrous membranes via solution blow spinning. This method achieves deposition rates 8-12 times faster than electrospinning and can be applied directly onto nonplanar, nonconductive objects. The resulting membranes, composed of styrene-ethylene-butylene-styrene (SEBS) fibers embedded with Y2O3 nanoparticles, achieve sub-ambient cooling of up to 7.0 °C outdoors, effectively delaying ice melting. Moreover, they are fully recyclable through simple cleaning, dissolution, and reprocessing. This scalable and sustainable fabrication route provides a versatile and practical platform for integrating PDRC fibrous membranes across diverse surfaces, paving the way toward real-world thermal management applications. △ Less

Submitted 6 February, 2026; originally announced February 2026.

Comments: 50 pages, 17 figures

Interference and short-range correlation in fermionic Hubbard gases

Authors: Yan-Song Zhu, Hou-Ji Shao, Yu-Xuan Wang, De-Zhi Zhu, Hao-Nan Sun, Si-Yuan Chen, Chi Zhang, Xing-Can Yao, Yu-Ao Chen, Jian-Wei Pan

Abstract: The interference patterns of ultracold atoms, observed after ballistic expansion from optical lattices, encode essential information about strongly correlated lattice systems, including phase coherence and non-local correlations. While the interference of lattice bosons has been extensively investigated, quantitative studies of the lattice fermion interference remain challenging. Here, we report t… ▽ More The interference patterns of ultracold atoms, observed after ballistic expansion from optical lattices, encode essential information about strongly correlated lattice systems, including phase coherence and non-local correlations. While the interference of lattice bosons has been extensively investigated, quantitative studies of the lattice fermion interference remain challenging. Here, we report the observation and quantitative characterization of interference patterns in low-temperature, homogeneous fermionic Hubbard gases. We develop a novel method to extract first-order correlations from interference patterns, which directly reflect the short-range phase coherence of lattice fermions. Mapping the nearest-neighbor correlations as a function of lattice filling and interaction strength, we observe a crossover from a metal to a Mott insulator. Moreover, at half filling, the measured correlations agree well with quantum Monte Carlo calculations and remain finite in the regime of strong repulsion, revealing virtual tunneling processes driven by quantum fluctuations. △ Less

Submitted 20 July, 2025; originally announced July 2025.

Data-Driven Design-Test-Make-Analyze Paradigm for Inorganic Crystals: Ultrafast Synthesis of Ternary Oxides

Authors: Haiwen Dai, Matthew J. McDermott, Andy Paul Chen, Jose Recatala-Gomez, Wei Nong, Ruiming Zhu, Maung Thway, Samuel Morris, Christian Schürmann, Shreyas Dinesh Pethe, Chenguang Zhang, Wuan Geok Saw, Bich Ngoc Tran, Pritish Mishra, Fengxia Wei, Albertus Denny Handoko, Sabrine Hachmioune, Haipei Shao, Ming Lin, Chong Wai Liew, Kristin A. Persson, Kedar Hippalgaonkar

Abstract: Data-driven methodologies hold the promise of revolutionizing inorganic materials discovery, but they often face challenges due to discrepancies between theoretical predictions and experimental validation. In this work, we present an end-to-end discovery framework that leverages synthesizability, oxidation state probability, and reaction pathway calculations to guide the exploration of transition… ▽ More Data-driven methodologies hold the promise of revolutionizing inorganic materials discovery, but they often face challenges due to discrepancies between theoretical predictions and experimental validation. In this work, we present an end-to-end discovery framework that leverages synthesizability, oxidation state probability, and reaction pathway calculations to guide the exploration of transition metal oxide spaces. Two previously unsynthesized target compositions, ZnVO3 and YMoO3, passed preliminary computational evaluation and were considered for ultrafast synthesis. Comprehensive structural and compositional analysis confirmed the successful synthesis ZnVO3 in a partially disordered spinel structure, validated via Density Functional Theory (DFT). Exploration of YMoO3 led to YMoO3-x with elemental composition close to 1:1:3; the structure was subsequently identified to be Y4Mo4O11 through micro-electron diffraction (microED) analysis. Our framework effectively integrates multi-aspect physics-based filtration with in-depth characterization, demonstrating the feasibility of designing, testing, synthesizing, and analyzing (DTMA) novel material candidates, marking a significant advancement towards inorganic materials by design. △ Less

Submitted 23 June, 2025; originally announced June 2025.

Comments: related repo at https://github.com/Kedar-Materials-by-Design-Lab/Design-Test-Make-Analyze/

Three-dimensional imaging of individual carbon atoms

Authors: Na Yeon Kim, Hanfeng Zhong, Jianhua Zhang, Colum M. O'Leary, Yuxuan Liao, Ji Zou, Haozhi Sha, Minh Pham, Weiyi Li, Yakun Yuan, Ji-Hoon Park, Dennis Kim, Huaidong Jiang, Jing Kong, Miaofang Chi, Jianwei Miao

Abstract: Carbon is fundamental to science and technology due to its diverse bonding configurations, structural versatility, and essential role in defining the mechanical, chemical, electronic, and quantum properties of materials. However, direct three-dimensional (3D) imaging of individual carbon atoms remains a long-standing challenge. Here, we use twisted bilayer graphene (TBG) as a model system and demo… ▽ More Carbon is fundamental to science and technology due to its diverse bonding configurations, structural versatility, and essential role in defining the mechanical, chemical, electronic, and quantum properties of materials. However, direct three-dimensional (3D) imaging of individual carbon atoms remains a long-standing challenge. Here, we use twisted bilayer graphene (TBG) as a model system and demonstrate ptychographic atomic electron tomography (pAET) for determining the 3D atomic coordinates of individual carbon atoms with a precision of 0.11 angstrom. The resulting 3D atomic model uncovers chiral lattice distortions driven by van der Waals interactions that exhibit meron-like and skyrmion-like structural textures. These findings provide direct insight into the interplay between 3D chiral lattice deformation and electronic properties in moire-engineered carbon systems. Beyond TBG, pAET offers a versatile approach for 3D atomic-scale imaging of carbon-based and other light-element materials that are central to advances in physics, chemistry, materials science, and nanotechnology. △ Less

Submitted 3 January, 2026; v1 submitted 10 April, 2025; originally announced April 2025.

Imaging thick objects with deep-sub-angstrom resolution and deep-sub-picometer precision

Authors: Wenfeng Yang, Haozhi Sha, Jizhe Cui, Rong Yu

Abstract: Size effects are ubiquitous in the structural, mechanical, and physical properties of materials, making it highly desirable to study the intrinsic properties of thick objects through high-resolution structural analysis in transmission electron microscopy. Although deep-sub-angstrom resolution has been achieved with multislice electron ptychography, the sample thickness is typically very limited. B… ▽ More Size effects are ubiquitous in the structural, mechanical, and physical properties of materials, making it highly desirable to study the intrinsic properties of thick objects through high-resolution structural analysis in transmission electron microscopy. Although deep-sub-angstrom resolution has been achieved with multislice electron ptychography, the sample thickness is typically very limited. By combining energy filtering and extended local-orbital ptychography (eLOP) that retrieves varying aberrations during electron scanning, here we report ptychographic reconstructions for silicon as thick as 85 nm, approximately three times larger than usual thickness threshold for conventional multislice electron ptychography. The elimination of aberration variations contributes to accurate reconstructions with an information limit of 18 pm and atomic position precision of 0.39 pm. Accurate ptychographic reconstructions for thick objects can facilitate the discovery or interpretation of intrinsic structural and physical phenomena in solids, which is of great significance in physics, chemistry, materials science, and semiconductor device engineering. △ Less

Submitted 25 February, 2025; originally announced February 2025.

Homogeneous fermionic Hubbard gases in a flat-top optical lattice

Authors: Yu-Xuan Wang, Hou-Ji Shao, Yan-Song Zhu, De-Zhi Zhu, Hao-Nan Sun, Si-Yuan Chen, Xing-Can Yao, Yu-Ao Chen, Jian-Wei Pan

Abstract: Fermionic atoms in a large-scale, homogeneous optical lattice provide an ideal quantum simulator for investigating the fermionic Hubbard model, yet achieving this remains challenging. Here, by developing a hybrid potential that integrates a flat-top optical lattice with an optical box trap, we successfully realize the creation of three-dimensional, homogeneous fermionic Hubbard gases across approx… ▽ More Fermionic atoms in a large-scale, homogeneous optical lattice provide an ideal quantum simulator for investigating the fermionic Hubbard model, yet achieving this remains challenging. Here, by developing a hybrid potential that integrates a flat-top optical lattice with an optical box trap, we successfully realize the creation of three-dimensional, homogeneous fermionic Hubbard gases across approximately $8\times10^5$ lattice sites. This homogeneous system enables us to capture a well-defined energy band occupation that aligns perfectly with the theoretical calculations for a zero-temperature, ideal fermionic Hubbard model. Furthermore, by employing novel radio-frequency spectroscopy, we precisely measure the doublon fraction $D$ as a function of interaction strength $U$ and temperature $T$, respectively. The crossover from metal to Mott insulator is detected, where $D$ smoothly decreases with increasing $U$. More importantly, we observe a non-monotonic temperature dependence in $D$, revealing the Pomeranchuk effect and the development of extended antiferromagnetic correlations. △ Less

Submitted 11 February, 2025; originally announced February 2025.

Ground state of the S = 1/2 Heisenberg spin chain with random ferro- and antiferromagnetic couplings

Authors: Sibei Li, Hui Shao, Anders W. Sandvik

Abstract: We study the Heisenberg $S=1/2$ chain with random ferro- and antiferromagnetic couplings using quantum Monte Carlo simulations at ultra-low temperatures, converging to the ground state. Finite-size scaling of correlation functions and excitation gaps demonstrate an exotic critical state in qualitative agreement with previous strong-disorder renormalization group calculations but with scaling expon… ▽ More We study the Heisenberg $S=1/2$ chain with random ferro- and antiferromagnetic couplings using quantum Monte Carlo simulations at ultra-low temperatures, converging to the ground state. Finite-size scaling of correlation functions and excitation gaps demonstrate an exotic critical state in qualitative agreement with previous strong-disorder renormalization group calculations but with scaling exponents depending on the coupling distribution. We find dual scaling regimes of the transverse correlations versus the distance, with an $L$ independent form $C(r)=r^{-μ}$ for $r \ll L$ and $C(r,L)=L^{-η}f(r/L)$ for $r/L > 0$, where $μ> η$ and the scaling function is delivered by our analysis. These results are at variance with previous spin-wave and density-matrix renormalization group calculations, thus highlighting the power of unbiased quantum Monte Carlo simulations. △ Less

Submitted 25 February, 2025; v1 submitted 23 August, 2024; originally announced August 2024.

Comments: 8 pages, 10 figures

Journal ref: Phys. Rev. Lett. 134, 086501 (2025)

High-quality imaging of large areas through path-difference ptychography

Authors: Jizhe Cui, Yi Zheng, Kang Sun, Wenfeng Yang, Haozhi Sha, Rong Yu

Abstract: Tilting planar samples for multi-zone-axes observation is a routine procedure in electron microscopy. However, this process invariably introduces optical path differences in the electron beam across different sample positions, significantly compromising image quality, particularly over large fields of view. To address this challenge, we developed path difference ptychography (PDP), a method capabl… ▽ More Tilting planar samples for multi-zone-axes observation is a routine procedure in electron microscopy. However, this process invariably introduces optical path differences in the electron beam across different sample positions, significantly compromising image quality, particularly over large fields of view. To address this challenge, we developed path difference ptychography (PDP), a method capable of decoupling path differences from the four-dimensional data during reconstruction. This enables the acquisition of high-quality, large-scale images, facilitating a more comprehensive understanding and analysis of materials microstructure. Moreover, PDP has the potential to promote the widespread application of ptychographic tomography in the analysis of planar samples. △ Less

Submitted 21 August, 2024; originally announced August 2024.

Multiscale Excitations in the Diluted Two-dimensional S = 1/2 Heisenberg Antiferromagnet

Authors: Liuyun Dao, Hui Shao, Anders W. Sandvik

Abstract: We study the excitation spectrum of the $S=1/2$ Heisenberg model on the randomly diluted square lattice by analytic continuation of QMC data. At dilution fractions $p=1/16$ and $p=1/8$, the dynamic structure factor $S({\bf q},ω)$ exhibits a damped magnon peak with anomalous dispersion near ${\bf q}=(0,0)$ and $(π,π)$, a non-dispersive low-energy localization peak, and a second peak between these t… ▽ More We study the excitation spectrum of the $S=1/2$ Heisenberg model on the randomly diluted square lattice by analytic continuation of QMC data. At dilution fractions $p=1/16$ and $p=1/8$, the dynamic structure factor $S({\bf q},ω)$ exhibits a damped magnon peak with anomalous dispersion near ${\bf q}=(0,0)$ and $(π,π)$, a non-dispersive low-energy localization peak, and a second peak between these two features. A magnon with anomalous dispersion, close to our result, was predicted in spin wave and $T$-matrix theory [A. Chernyshev et al., PRB {\bf 65}, 104407 (2002)], above the localization energy. However, no intermediate mode was predicted. Analyzing spectral functions in real space for individual vacancy realizations by energy tomography, we find that these excitations are concentrated on a small subset of the spins adjacent to vacancies. We argue that the low-energy excitations are those of a sparse random network of effective moments at a fraction of the vacancies. There is a shift in magnon spectral weight distribution, from the spins away from vacancies at high energy to those adjacent to vacancies at lower energy. We also analyze the Anderson quantum rotor excitation at $ω\propto N^{-1}$ (with $N=L^2$ the system size), which in the clean system is visible in $S({\bf q},ω)$ only at ${\bf q}=(π,π)$ but spreads through the Brillouin zone when $p>0$. Weight close to ${\bf q}=(0,0)$ and $(π,π)$ is explained by local sublattice imbalance within a dimer-monomer model but there is also structure arising from correlated singlet fluctuations, which we demonstrate by enhancing said fluctuations with four-spin couplings. All spectral features found here should be observable by elastic neutron scattering experiments on layered quantum antiferromagnets doped with nonmagnetic impurities. △ Less

Submitted 25 May, 2025; v1 submitted 13 August, 2024; originally announced August 2024.

Comments: 39 pages, 38 figures

Imaging, counting, and positioning single interstitial atoms in solids

Authors: Jizhe Cui, Haozhi Sha, Liangze Mao, Kang Sun, Wenfeng Yang, Rong Yu

Abstract: Interstitial atoms are ubiquitous in solids and they are widely incorporated into materials to tune their lattice structure, electronic transportation, and mechanical properties. Because the distribution of interstitial atoms in matrix materials is usually disordered and most of them are light atoms with weak scattering ability, it remains a challenge to directly image single interstitial atoms an… ▽ More Interstitial atoms are ubiquitous in solids and they are widely incorporated into materials to tune their lattice structure, electronic transportation, and mechanical properties. Because the distribution of interstitial atoms in matrix materials is usually disordered and most of them are light atoms with weak scattering ability, it remains a challenge to directly image single interstitial atoms and measure their geometrical positions. In this work, direct imaging and measuring of single interstitial atoms have been realized with adaptive-propagator ptychography. The measurement of their three-dimensional coordinates enables quantitative analysis of the pair distribution function of the interstitial atoms and reveals the anisotropic occupation of oxygen in the interstitial sites in titanium. The current work paves the way for the determination of interstitial atoms in materials, and for the correlation between the atomic-scale behavior of interstitial atoms and the physical properties of materials. △ Less

Submitted 28 May, 2024; originally announced May 2024.

Comments: 20 pages and 8 figures; Jizhe Cui and Haozhi Sha contributed equally to this work. Rong Yu, corresponding author: ryu@tsinghua.edu.cn

SO(5) multicriticality in two-dimensional quantum magnets

Authors: Jun Takahashi, Hui Shao, Bowen Zhao, Wenan Guo, Anders W. Sandvik

Abstract: We resolve the nature of the quantum phase transition between a Néel antiferromagnet and a valence-bond solid in two-dimensional spin-1/2 magnets. We study a class of $J$-$Q$ models, in which Heisenberg exchange $J$ competes with interactions $Q_n$ formed by products of $n$ singlet projectors on adjacent parallel lattice links. QMC simulations provide unambiguous evidence for first-order transitio… ▽ More We resolve the nature of the quantum phase transition between a Néel antiferromagnet and a valence-bond solid in two-dimensional spin-1/2 magnets. We study a class of $J$-$Q$ models, in which Heisenberg exchange $J$ competes with interactions $Q_n$ formed by products of $n$ singlet projectors on adjacent parallel lattice links. QMC simulations provide unambiguous evidence for first-order transitions, with the discontinuities increasing with $n$. For $n=2$ and $n=3$ models, the first-order signatures are very weak. On intermediate length scales, we extract well-defined scaling dimensions (critical exponents) that are common to the models with small $n$, indicating proximity to a quantum critical point. By combining two $Q$ terms, the transition can be tuned from weak to more strongly first-order. The two coexisting orders on the first-order line scale with a large exponent $β\approx 0.85$. This exponent and others are close to bounds for an SO($5$) symmetric CFT with a relevant SO($5$) singlet. We characterize the emergent SO($5$) symmetry by the scaling dimensions of its leading irrelevant perturbations. The large $β$ value and a large correlation length exponent, $ν\approx 1.4$, partially explain why the transition remains near-critical even quite far away from the critical point and in many different models without fine-tuning. In addition, we find that few-spin lattice operators are dominated by the SO($5$) violating field (the traceless symmetric tensor), and interactions involving many spins are required to observe strong effects of the relevant SO($5$) singlet. The exponent that had previously been identified with the divergent correlation length when crossing between the two phases does not have a corresponding CFT operator. We explain this emergent pseudocritical scale by a mechanism relying on a dangerously irrelevant SO($5$) perturbation. △ Less

Submitted 10 May, 2024; originally announced May 2024.

Comments: 57 pages, 36 figures

Polar vortex hidden in twisted bilayers of paraelectric SrTiO3

Authors: Haozhi Sha, Yixuan Zhang, Yunpeng Ma, Wei Li, Wenfeng Yang, Jizhe Cui, Qian Li, Houbing Huang, Rong Yu

Abstract: Polar topologies, such as vortex and skyrmion, have attracted significant interest due to their unique physical properties and promising applications in high-density memory devices. Currently, most polar vortices are observed in heterostructures containing ferroelectric materials and constrained by substrates. In this study, we unravel arrays of polar vortices formed in twisted freestanding bilaye… ▽ More Polar topologies, such as vortex and skyrmion, have attracted significant interest due to their unique physical properties and promising applications in high-density memory devices. Currently, most polar vortices are observed in heterostructures containing ferroelectric materials and constrained by substrates. In this study, we unravel arrays of polar vortices formed in twisted freestanding bilayers composed of SrTiO3, a quantum-paraelectric material. Depth-resolved structures of the bilayers are measured with deep-sub-angstrom resolution and one picometer accuracy using multislice ptychography, enabling identification of the three-dimensional variations of polarization topology. Our findings reveal the evolution of the polar vortices in the twisted overlapping layers, demonstrating the reverse of rotation manner in the depth direction. Twisted freestanding bilayers provide a unique platform for exploration and modulation of novel polar topologies. △ Less

Submitted 11 April, 2024; originally announced April 2024.

Wenzhou TE: a first-principles calculated thermoelectric materials database

Authors: Ying Fang, Hezhu Shao

Abstract: Since the implementation of the Materials Genome Project by the Obama administration in the United States, the development of various computational materials databases has fundamentally expanded the choices of industries such as materials and energy. In the field of thermoelectric materials, the thermoelectric figure of merit ZT quantifies the performance of the material. From the viewpoint of cal… ▽ More Since the implementation of the Materials Genome Project by the Obama administration in the United States, the development of various computational materials databases has fundamentally expanded the choices of industries such as materials and energy. In the field of thermoelectric materials, the thermoelectric figure of merit ZT quantifies the performance of the material. From the viewpoint of calculations for vast materials, the ZT values are not easily obtained due to their computational complexity. Here, we show how to build a database of thermoelectric materials based on first-principles calculations for the electronic and heat transport of materials. Firstly, the initial structures are classified according to the values of bandgap and other basic properties using the clustering algorithm K-means in machine learning, and high-throughput first principles calculations are carried out for narrow-bandgap semiconductors which exhibiting potential thermoelectric application. The present framework of calculations mainly includes deformation potential module, electrical transport performance module, mechanical and thermodynamic properties module. We have also set up a search webpage for the calculated database of thermoelectric materials, providing searching and viewing the related physical properties of materials. Our work may inspire the construction of more computational databases of first-principle thermoelectric materials and accelerate research progress in the field of thermoelectrics. △ Less

Submitted 3 April, 2024; originally announced April 2024.

Comments: 13 pages, 5 figures

Journal ref: https://www.mdpi.com/1996-1944/17/10/2200

Observation of the antiferromagnetic phase transition in the fermionic Hubbard model

Authors: Hou-Ji Shao, Yu-Xuan Wang, De-Zhi Zhu, Yan-Song Zhu, Hao-Nan Sun, Si-Yuan Chen, Chi Zhang, Zhi-Jie Fan, Youjin Deng, Xing-Can Yao, Yu-Ao Chen, Jian-Wei Pan

Abstract: The fermionic Hubbard model (FHM)[1], despite its simple form, captures essential features of strongly correlated electron physics. Ultracold fermions in optical lattices[2, 3] provide a clean and well-controlled platform for simulating FHM. Doping its antiferromagnetic ground state at half filling, various exotic phases are expected to arise in the FHM simulator, including stripe order[4], pseudo… ▽ More The fermionic Hubbard model (FHM)[1], despite its simple form, captures essential features of strongly correlated electron physics. Ultracold fermions in optical lattices[2, 3] provide a clean and well-controlled platform for simulating FHM. Doping its antiferromagnetic ground state at half filling, various exotic phases are expected to arise in the FHM simulator, including stripe order[4], pseudogap[5], and d-wave superconductors[6], offering valuable insights into high-temperature superconductivity[7{9]. Although notable progress, such as the observation of antiferromagnetic correlations over short[10] and extended distances[11], has been obtained, the antiferromagnetic phase has yet to be realized due to the significant challenges of achieving low temperatures in a large and uniform quantum simulator. Here, we report the observation of the antiferromagnetic phase transition in a three-dimensional fermionic Hubbard system comprising lithium-6 atoms in a uniform optical lattice with approximately 800,000 sites. When the interaction strength, temperature, and doping concentration are finely tuned to approach their respective critical values, sharp increases in the spin structure factor (SSF) are observed. These observations can be well described by a power-law divergence, with a critical exponent of 1.396 from the Heisenberg universality class[12]. At half filling and with optimal interaction strength, the measured SSF reaches 123(8), signifying the establishment of an antiferromagnetic phase. Our results set the stage for exploring the low-temperature phase diagram of FHM. △ Less

Submitted 22 February, 2024; originally announced February 2024.

Information limit of 15 pm achieved with bright-field ptychography

Authors: Haozhi Sha, Jizhe Cui, Wenfeng Yang, Rong Yu

Abstract: It is generally assumed that a high spatial resolution of a microscope requires a large numerical aperture of the imaging lens or detector. In this study, the information limit of 15 pm is achieved in transmission electron microscopy using only the bright-field disk (small numerical aperture) via multislice ptychography. The results indicate that high-frequency information has been encoded in the… ▽ More It is generally assumed that a high spatial resolution of a microscope requires a large numerical aperture of the imaging lens or detector. In this study, the information limit of 15 pm is achieved in transmission electron microscopy using only the bright-field disk (small numerical aperture) via multislice ptychography. The results indicate that high-frequency information has been encoded in the electrons scattered to low angles due to the multiple scattering of electrons in the objects, making it possible to break the diffraction limit of imaging via bright-field ptychography. △ Less

Submitted 20 December, 2023; originally announced January 2024.

Comments: 10 pages, 4 figures

Magnon, doublon and quarton excitations in 2D S=1/2 trimerized Heisenberg models

Authors: Yue-Yue Chang, Jun-Qing Cheng, Hui Shao, Dao-Xin Yao, Han-Qing Wu

Abstract: We investigate the magnetic excitations of the trimerized Heisenberg models with intra-trimer interaction $J_1$ and inter-trimer interaction $J_2$ on four different two-dimensional lattices using a combination of stochastic series expansion quantum Monte Carlo (SSE QMC) and stochastic analytic continuation methods (SAC), complemented by cluster perturbation theory (CPT). These models exhibit quasi… ▽ More We investigate the magnetic excitations of the trimerized Heisenberg models with intra-trimer interaction $J_1$ and inter-trimer interaction $J_2$ on four different two-dimensional lattices using a combination of stochastic series expansion quantum Monte Carlo (SSE QMC) and stochastic analytic continuation methods (SAC), complemented by cluster perturbation theory (CPT). These models exhibit quasi-particle-like excitations when $g=J_2/J_1$ is small, characterized by low-energy magnons, intermediate-energy doublons, and high-energy quartons. The low-energy magnons are associated with the magnetic ground states. They can be described by the linear spin wave theory (LSWT) of the effective block spin model and the original spin model. Doublons and quartons emerge from the corresponding internal excitations of the trimers with distinct energy levels, which can be effectively analyzed using perturbation theory when the ratio of exchange interactions $g$ is small. In this small $g$ regime, we observe a clear separation between the magnon and higher-energy spectra. However, as $g$ increases, these three spectra gradually merge into the magnon modes or continua. Nevertheless, the LSWT fails to provide quantitative descriptions of the higher-energy excitation bands due to significant quantum fluctuations. Notably, in the Collinear II and trimerized hexagon lattice, a broad continuum emerges above the single-magnon spectrum, originating from the quasi-1D physics due to the dilute connections between chains. Our numerical analysis of these 2D trimers yields valuable theoretical predictions and explanations for the inelastic neutron scattering (INS) spectra of 2D magnetic materials featuring trimerized lattices. △ Less

Submitted 16 June, 2024; v1 submitted 30 December, 2023; originally announced January 2024.

Journal ref: Front. Phys. 19, 63202 (2024)

Quantitative evaluation of methods to analyze motion changes in single-particle experiments

Authors: Gorka Muñoz-Gil, Harshith Bachimanchi, Jesús Pineda, Benjamin Midtvedt, Gabriel Fernández-Fernández, Borja Requena, Yusef Ahsini, Solomon Asghar, Jaeyong Bae, Francisco J. Barrantes, Steen W. B. Bender, Clément Cabriel, J. Alberto Conejero, Marc Escoto, Xiaochen Feng, Rasched Haidari, Nikos S. Hatzakis, Zihan Huang, Ignacio Izeddin, Hawoong Jeong, Yuan Jiang, Jacob Kæstel-Hansen, Judith Miné-Hattab, Ran Ni, Junwoo Park , et al. (11 additional authors not shown)

Abstract: The analysis of live-cell single-molecule imaging experiments can reveal valuable information about the heterogeneity of transport processes and interactions between cell components. These characteristics are seen as motion changes in the particle trajectories. Despite the existence of multiple approaches to carry out this type of analysis, no objective assessment of these methods has been perform… ▽ More The analysis of live-cell single-molecule imaging experiments can reveal valuable information about the heterogeneity of transport processes and interactions between cell components. These characteristics are seen as motion changes in the particle trajectories. Despite the existence of multiple approaches to carry out this type of analysis, no objective assessment of these methods has been performed so far. Here, we report the results of a competition to characterize and rank the performance of these methods when analyzing the dynamic behavior of single molecules. To run this competition, we implemented a software library that simulates realistic data corresponding to widespread diffusion and interaction models, both in the form of trajectories and videos obtained in typical experimental conditions. The competition constitutes the first assessment of these methods, providing insights into the current limitations of the field, fostering the development of new approaches, and guiding researchers to identify optimal tools for analyzing their experiments. △ Less

Submitted 12 August, 2025; v1 submitted 29 November, 2023; originally announced November 2023.

Comments: 37 pages, 8 figures. This is the author's version of the article published in Nature Communications under CC BY 4.0. The final published version is available at https://doi.org/10.1038/s41467-025-61949-x

Journal ref: Nat Commun 16, 6749 (2025)

Ultralow lattice thermal transport and considerable wave-like phonon tunneling in chalcogenide perovskite BaZrS$_3$

Authors: Yu Wu, Ying Chen, Qiaoqiao Li, Kui Xue, Hezhu Shao, Hao Zhang, Liujiang Zhou

Abstract: Chalcogenide perovskites provide a promising avenue for non-toxic, stable thermoelectric materials. Here, thermal transport and thermoelectric properties of BaZrS$_3$ as a typical orthorhombic perovskite are investigated. An extremely low lattice thermal conductivity $κ_L$ of 1.84 W/mK at 300 K is revealed for BaZrS$_3$, due to the softening effect of Ba atoms on the lattice and the strong anharmo… ▽ More Chalcogenide perovskites provide a promising avenue for non-toxic, stable thermoelectric materials. Here, thermal transport and thermoelectric properties of BaZrS$_3$ as a typical orthorhombic perovskite are investigated. An extremely low lattice thermal conductivity $κ_L$ of 1.84 W/mK at 300 K is revealed for BaZrS$_3$, due to the softening effect of Ba atoms on the lattice and the strong anharmonicity caused by the twisted structure. We demonstrate that coherence contributions to $κ_L$, arising from wave-like phonon tunneling, leading to a 18 \% thermal transport contribution at 300 K. The increasing temperature softens the phonons, thus reducing the group velocity of materials and increasing the scattering phase space. However, it simultaneously reduces the anharmonicity, which is dominant in BaZrS$_3$ and ultimately improves the particle-like thermal transport. Further, by replacing S atom with Se and Ti-alloying strategy, $ZT$ value of BaZrS$_3$ is significantly increased from 0.58 to 0.91 at 500 K, making it an important candidate for thermoelectric applications. △ Less

Submitted 20 October, 2023; originally announced October 2023.

Primary and Secondary Order Parameters in the Fully Frustrated Transverse Field Ising Model on the Square Lattice

Authors: Gabe Schumm, Hui Shao, Wenan Guo, Frédéric Mila, Anders W. Sandvik

Abstract: Using quantum Monte Carlo simulations and field-theory arguments, we study the fully frustrated (Villain) transverse-field Ising model on the square lattice. We consider a "primary" spin order parameter and a "secondary" dimer order parameter, which both lead to the same phase diagram but detect $Z_8$ and $Z_4$ symmetry, respectively. The spin order scales with conventional exponents, both in the… ▽ More Using quantum Monte Carlo simulations and field-theory arguments, we study the fully frustrated (Villain) transverse-field Ising model on the square lattice. We consider a "primary" spin order parameter and a "secondary" dimer order parameter, which both lead to the same phase diagram but detect $Z_8$ and $Z_4$ symmetry, respectively. The spin order scales with conventional exponents, both in the finite temperature critical phase and at the $T = 0$ quantum critical point. The scaling of the dimer order requires more detailed investigations of the applicable low-energy theories; the height model at $T > 0$ and the $O(2)$ model in 2+1 dimensions at $T = 0$. Relating the order parameters to operators in these effective models, we predict the secondary critical exponents and confirm them numerically. The relationships between the primary and secondary order parameters have not been previously discussed in this context and provide insight more broadly for Ising models whose low-energy physics involves dimer degrees of freedom. △ Less

Submitted 10 June, 2024; v1 submitted 5 September, 2023; originally announced September 2023.

Comments: 11 pages, 13 figures

Journal ref: Phys. Rev. B 109, L140408 (2024)

Three-dimensional imaging of buried heterointerfaces

Authors: Colum M. O'Leary, Haozhi Sha, Jianhua Zhang, Cong Su, Salman Kahn, Huaidong Jiang, Alex Zettl, Jim Ciston, Jianwei Miao

Abstract: We report three-dimensional (3D) structure determination of a twisted hexagonal boron nitride (h-BN) heterointerface from a single-view data set using multislice ptychography. We identify the buried heterointerface between two twisted h-BN flakes with a lateral resolution of 0.57 Å and a depth resolution of 2.5 nm. The latter is a significant improvement (~2.7 times) over the aperture-limited dept… ▽ More We report three-dimensional (3D) structure determination of a twisted hexagonal boron nitride (h-BN) heterointerface from a single-view data set using multislice ptychography. We identify the buried heterointerface between two twisted h-BN flakes with a lateral resolution of 0.57 Å and a depth resolution of 2.5 nm. The latter is a significant improvement (~2.7 times) over the aperture-limited depth resolution of incoherent imaging modes such as annular-dark-field scanning transmission electron microscopy. This is attributed to the diffraction signal extending beyond the aperture edge with the depth resolution set by the curvature of the Ewald sphere. Future advances to this approach could improve the depth resolution to the sub-nanometer level and enable the identification of individual dopants, defects and color centers in twisted heterointerfaces and other materials. △ Less

Submitted 18 May, 2024; v1 submitted 29 August, 2023; originally announced August 2023.

Atomic-resolution imaging of magnetism via ptychographic phase retrieval

Authors: Jizhe Cui, Haozhi Sha, Wenfeng Yang, Rong Yu

Abstract: Atomic-scale characterization of spin textures in solids is essential for understanding and tuning properties of magnetic materials and devices. While high-energy electrons are employed for atomic-scale imaging of materials, they are insensitive to the spin textures. In general, the magnetic contribution to the phase of high-energy electron wave is 1000 times weaker than the electrostatic potentia… ▽ More Atomic-scale characterization of spin textures in solids is essential for understanding and tuning properties of magnetic materials and devices. While high-energy electrons are employed for atomic-scale imaging of materials, they are insensitive to the spin textures. In general, the magnetic contribution to the phase of high-energy electron wave is 1000 times weaker than the electrostatic potential. Via accurate phase retrieval through electron ptychography, here we show that the magnetic phase can be separated from the electrostatic one, opening the door to atomic-resolution characterization of spin textures in magnetic materials and spintronic devices. △ Less

Submitted 24 November, 2022; v1 submitted 21 November, 2022; originally announced November 2022.

Comments: 20 pages, 9 figures

High thermoelectric performances in PbP monolayers considering full electron-phonon coupling and four-phonon scattering processes

Authors: Ao Wu, Yiming Zhang, Yujie Xia, Lei Peng, Heyuan Zhu, Hezhu Shao, Hao Zhang

Abstract: The band convergence strategy, which improves Seebeck coefficient by inducing multi-valley in bandstructures, has been widely used in thermoelectric performance (TE) enhancing. However, the phonon-assisted intervalley scattering effect is neglected and the mode-selection rules remain unclear. In this work, TE properties for $α$-, $β$- and $γ$-PbP are intestigated under the consideration of full mo… ▽ More The band convergence strategy, which improves Seebeck coefficient by inducing multi-valley in bandstructures, has been widely used in thermoelectric performance (TE) enhancing. However, the phonon-assisted intervalley scattering effect is neglected and the mode-selection rules remain unclear. In this work, TE properties for $α$-, $β$- and $γ$-PbP are intestigated under the consideration of full mode-, energy- and momentum-resolved electron-phonon interactions (EPI). The group theory is used to analyze the selection rules for EPI matrix elements. Our calculations reveal that, the intervalley scattering contributes non-trivially to the total carrier relaxation time, and the intervalley scattering can be modulated through crystal symmetry. In addition, the investigation on the thermal properties reveals that four-phonon scattering effect dominates the phonon relaxation processes, since the three-phonon scattering is suppressed due to the significantly large acoustic-optical phonon bandgap in $α$-, $β$- and $γ$-PbP. By considering full EPI effect and high-order phonon scattering processes, the calculated ZT values reach 0.90, 0.24 and 1.25 for $α$-, $β$- and $γ$-PbP, repectively, indicating their promising applications in thermoelectric devices. △ Less

Submitted 5 June, 2022; originally announced June 2022.

Comments: 30 pages, 12 figures

Progress on stochastic analytic continuation of quantum Monte Carlo data

Authors: Hui Shao, Anders W. Sandvik

Abstract: We report multipronged progress on the stochastic averaging approach to numerical analytic continuation of quantum Monte Carlo data. With the sampled spectrum parametrized with delta-functions in continuous frequency space, a calculation of the configurational entropy lends support to a simple goodness-of-fit criterion for the optimal sampling temperature. To further investigate entropic effects,… ▽ More We report multipronged progress on the stochastic averaging approach to numerical analytic continuation of quantum Monte Carlo data. With the sampled spectrum parametrized with delta-functions in continuous frequency space, a calculation of the configurational entropy lends support to a simple goodness-of-fit criterion for the optimal sampling temperature. To further investigate entropic effects, we compare spectra sampled in continuous frequency with results of amplitudes sampled on a fixed frequency grid. We demonstrate equivalences between sampling and optimizing spectral functions with the maximum-entropy approach with different forms of the entropy. These insights revise prevailing notions of the maximum-entropy method and its relationship to stochastic analytic continuation. We further explore various adjustable (optimized) constraints that allow sharp spectral features to be resolved, in particular at the lower frequency edge. The constraints, e.g., the location of the edge or the spectral weight of a quasi-particle peak, are optimized using a statistical criterion. We show that this method can correctly reproduce both narrow and broad quasi-particle peaks. We next introduce a parametrization for more intricate spectral functions with sharp edges, e.g., power-law singularities. Tests with synthetic data as well as with real simulation data for the spin-1/2 Heisenberg chain demonstrate that constrained sampling methods can reproduce spectral functions with sharp edge features at unprecedented fidelity. We present new results for S=1/2 Heisenberg 2-leg and 3-leg ladders to illustrate the ability of the methods to resolve spectral features arising from both elementary and composite excitations. Finally, we also propose how the methods developed here could be used as "pre processors" for analytic continuation by machine learning. △ Less

Submitted 9 January, 2023; v1 submitted 20 February, 2022; originally announced February 2022.

Comments: 89 pages, 55 figures. v2: expanded discussion of quasi-particle peaks + other minor changes. v3: minor changes. Note: published version is open-access

Journal ref: Physics Reports 1003, 1-88 (2023)

Resonantly pumped bright-triplet exciton lasing in caesium lead bromide perovskites

Authors: Guanhua Ying, Tristan Farrow, Atanu Jana, Hanbo Shao, Hyunsik Im, Vitaly Osokin, Seung Bin Baek, Mutibah Alanazi, Sanjit Karmakar, Manas Mukherjee, Youngsin Park, Robert A. Taylor

Abstract: The surprising recent observation of highly emissive triplet-states in lead halide perovskites accounts for their orders-of-magnitude brighter optical signals and high quantum efficiencies compared to other semiconductors. This makes them attractive for future optoelectronic applications, especially in bright low-threshold nano-lasers. Whilst non-resonantly pumped lasing from all-inorganic lead-ha… ▽ More The surprising recent observation of highly emissive triplet-states in lead halide perovskites accounts for their orders-of-magnitude brighter optical signals and high quantum efficiencies compared to other semiconductors. This makes them attractive for future optoelectronic applications, especially in bright low-threshold nano-lasers. Whilst non-resonantly pumped lasing from all-inorganic lead-halide perovskites is now well-established as an attractive pathway to scalable low-power laser sources for nano-optoelectronics, here we showcase a resonant optical pumping scheme on a fast triplet-state in CsPbBr3 nanocrystals. The scheme allows us to realize a polarized triplet-laser source that dramatically enhances the coherent signal by one order of magnitude whilst suppressing non-coherent contributions. The result is a source with highly attractive technological characteristics including a bright and polarized signal, and a high stimulated-to-spontaneous emission signal contrast that can be filtered to enhance spectral purity. The emission is generated by pumping selectively on a weakly-confined excitonic state with a Bohr radius ~10 nm in the nanocrystals. The exciton fine-structure is revealed by the energy-splitting resulting from confinement in nanocrystals with tetragonal symmetry. We use a linear polarizer to resolve two-fold non-degenerate sub-levels in the triplet exciton and use photoluminescence excitation spectroscopy to determine the energy of the state before pumping it resonantly. △ Less

Submitted 14 July, 2021; originally announced July 2021.

Comments: 19 pages, 9 figures

Electrochemical control of ferroelectricity in hafnia-based ferroelectric devices using reversible oxygen migration

Authors: M. H. Shao, H. F. Liu, R. He, X. M. Li, L. Wu, J. Ma, X. C. Hu, R. T. Zhao, Z. C. Zhong, Y. Yu, C. H. Wan, Y. Yang, C. -W. Nan, X. D. Bai, T. -L. Ren, X. Renshaw Wang

Abstract: Ferroelectricity, especially in hafnia-based thin films at nanosizes, has been rejuvenated in the fields of low-power, nonvolatile and Si-compatible modern memory and logic applications. Despite tremendous efforts to explore the formation of the metastable ferroelectric phase and the polarization degradation during field cycling, the ability of oxygen vacancy to exactly engineer and switch polariz… ▽ More Ferroelectricity, especially in hafnia-based thin films at nanosizes, has been rejuvenated in the fields of low-power, nonvolatile and Si-compatible modern memory and logic applications. Despite tremendous efforts to explore the formation of the metastable ferroelectric phase and the polarization degradation during field cycling, the ability of oxygen vacancy to exactly engineer and switch polarization remains to be elucidated. Here we report reversibly electrochemical control of ferroelectricity in Hf$_{0.5}$Zr$_{0.5}$O$_2$ (HZO) heterostructures with a mixed ionic-electronic LaSrMnO$_3$ electrode, achieving a hard breakdown field more than 18 MV/cm, over fourfold as high as that of typical HZO. The electrical extraction and insertion of oxygen into HZO is macroscopically characterized and atomically imaged in situ. Utilizing this reversible process, we achieved multiple polarization states and even repeatedly repaired the damaged ferroelectricity by reversed negative electric fields. Our study demonstrates the robust and switchable ferroelectricity in hafnia oxide distinctly associated with oxygen vacancy and opens up opportunities to recover, manipulate, and utilize rich ferroelectric functionalities for advanced ferroelectric functionality to empower the existing Si-based electronics such as multi-bit storage. △ Less

Submitted 20 June, 2021; originally announced June 2021.

Towards Accurate Predictions of Carrier Mobilities and Thermoelectric Performances in 2D Materials

Authors: Yu Wu, Bowen Hou, Ying Chen, Jiang Cao, Congcong Ma, Hezhu Shao, Yiming Zhang, Zixuan Lu, Heyuan Zhu, Zhilai Fang, Rongjun Zhang, Hao Zhang

Abstract: The interactions between electrons and lattice vibrational modes play the key role in determining the carrier transport properties, thermoelectric performance and other physical quantities related to phonons in semiconductors. However, for two-dimensional (2D) materials, the widely-used models for carrier transport only consider the interactions between electrons and some specific phonon modes, wh… ▽ More The interactions between electrons and lattice vibrational modes play the key role in determining the carrier transport properties, thermoelectric performance and other physical quantities related to phonons in semiconductors. However, for two-dimensional (2D) materials, the widely-used models for carrier transport only consider the interactions between electrons and some specific phonon modes, which usually leads to inaccruate predictions of electrons/phonons transport properties. In this work, comprehensive investigations on full electron-phonon couplings and their influences on carrier mobility and thermoelectric performances of 2D group-IV and V elemental monolayers were performed, and we also analyzed in details the selection rules on electron-phonon couplings using group-theory arguments. Our calculations revealed that, for the cases of shallow dopings where only intravalley scatterings are allowed, the contributions from optical phonon modes are significantly larger than those from acoustic phonon modes in group-IV elemental monolayers, and LA and some specific optical phonon modes contribute significantly to the total intravalley scatterings. When the doping increases and intervalley scatterings are allowed, the intervalley scatterings are much stronger than intravalley scatterings, and ZA/TA/LO phonon modes dominate the intervalley scatterings in monolayer Si, Ge and Sn. The dominant contributions to the total intervalley scatterings are ZA/TO in monolayer P, ZA/TO in monolayer As and TO/LO in monolayer Sb. Based on the thorough investigations on the full electron-phonon couplings, we predict accurately the carrier mobilities and thermoelectric figure of merits in these two elemental crystals, and reveal significant reductions when compared with the calculations based on the widely-used simplified model. △ Less

Submitted 11 October, 2020; originally announced October 2020.

Comments: 7 pages

Unconventional U(1) to $\mathbf{Z_q}$ cross-over in quantum and classical ${\bf q}$-state clock models

Authors: Pranay Patil, Hui Shao, Anders W. Sandvik

Abstract: We consider two-dimensional $q$-state quantum clock models with quantum fluctuations connecting states with clock transitions with different choices for matrix elements. We study the quantum phase transitions in these models using quantum Monte Carlo simulations, with the aim of characterizing the cross-over from emergent U(1) symmetry at the transition (for $q \ge 4$) to $Z_q$ symmetry of the ord… ▽ More We consider two-dimensional $q$-state quantum clock models with quantum fluctuations connecting states with clock transitions with different choices for matrix elements. We study the quantum phase transitions in these models using quantum Monte Carlo simulations, with the aim of characterizing the cross-over from emergent U(1) symmetry at the transition (for $q \ge 4$) to $Z_q$ symmetry of the ordered state. We also study classical three-dimensional clock models with spatial anisotropy corresponding to the space-time anisotropy of the quantum systems. The U(1) to ${Z_q}$ symmetry cross-over in all these systems is governed by a dangerously irrelevant operator. We specifically study $q=5$ and $q=6$ models with different forms of the quantum fluctuations and different anisotropies in the classical models. We find the expected classical XY critical exponents and scaling dimensions $y_q$ of the clock fields. However, the initial weak violation of the U(1) symmetry in the ordered phase, characterized by a $Z_q$ symmetric order parameter $φ_q$, scales in an unexpected way. As a function of the system size $L$, close to the critical temperature $φ_q \propto L^p$, where the known value of the exponent is $p=2$ in the classical isotropic clock model. In contrast, for strongly anisotropic classical models and the quantum models we find $p=3$. For weakly anisotropic classical models we observe a cross-over from $p=2$ to $p=3$ scaling. The exponent $p$ directly impacts the exponent $ν'$ governing the divergence of the U(1) to $Z_q$ cross-over length scale $ξ'$ in the thermodynamic limit, according to the relationship $ν'=ν(1+|y_q|/p)$, where $ν$ is the conventional correlation length exponent. We present a phenomenological argument based on an anomalous renormalization of the clock field in the presence of anisotropy, possibly as a consequence of topological (vortex) line defects. △ Less

Submitted 20 June, 2024; v1 submitted 7 September, 2020; originally announced September 2020.

Comments: Due to small technical error pointed out by readers, we have replaced page 20, left column, last sentence "These operators instead ... is not necessary)."

Journal ref: Phys. Rev. B 103, 054418 (2021)

Self-cleaning and self-cooling paper

Authors: Yanpei Tian, Hong Shao, Xiaojie Liu, Fangqi Chen, Yongsheng Li, Changyu Tang, Yi Zheng

Abstract: The technique of passive daytime radiative cooling (PDRC) is used to cool an object down by simultaneously reflecting sunlight and thermally radiating heat to the cold outer space through the Earth's atmospheric window. However, for practical applications, current PDRC materials are facing unprecedented challenges such as complicated and expensive fabrication approaches and performance degradation… ▽ More The technique of passive daytime radiative cooling (PDRC) is used to cool an object down by simultaneously reflecting sunlight and thermally radiating heat to the cold outer space through the Earth's atmospheric window. However, for practical applications, current PDRC materials are facing unprecedented challenges such as complicated and expensive fabrication approaches and performance degradation arising from surface contamination. Here, we develop a scalable paper-based material with excellent self-cleaning and self-cooling capabilities, through air-spraying ethanolic polytetrafluoroethylene (PTFE) microparticles suspensions embedded within the micropores of the paper. The formed superhydrophobic PTFE coating not only protects the paper from water wetting and dust contamination for real-life applications but also reinforces its solar reflectance by sunlight backscattering. The paper fibers, when enhanced with PTFE particles, efficiently reflect sunlight and strongly radiate heat through the atmospheric window, resulting in a sub-ambient cooling performance of 5$^{\circ}$C and radiative cooling power of 104 W/m$^2$ under direct solar irradiance of 834 W/m$^2$ and 671 W/m$^2$, respectively. The self-cleaning surface of the cooling paper extends its lifespan and keep its good cooling performance for outdoor applications. Additionally, dyed papers are experimentally studied for broad engineering applications. They can absorb appropriate visible wavelengths to display specific colors and effectively reflect near-infrared lights to reduce solar heating, which synchronously achieves effective radiative cooling and aesthetic varieties in a cost-effective, scalable, and energy-efficient way. △ Less

Submitted 30 August, 2020; v1 submitted 26 August, 2020; originally announced August 2020.

Effects of intervalley scatterings in thermoelectric performance of band-convergent antimonene

Authors: Yu Wu, Bowen Hou, Congcong Ma, Jiang Cao, Ying Chen, Zixuan Lu, Haodong Mei, Hezhu Shao, Yuanfeng Xu, Heyuan Zhu, Zhilai Fang, Rongjun Zhang, Hao Zhang

Abstract: The strategy of band convergence of multi-valley conduction bands or multi-peak valence bands has been widely used to search or improve thermoelectric materials. However, the phonon-assisted intervalley scatterings due to multiple band degeneracy are usually neglected in the thermoelectric community. In this work, we investigate the (thermo)electric properties of non-polar monolayer $β$- and $α$-a… ▽ More The strategy of band convergence of multi-valley conduction bands or multi-peak valence bands has been widely used to search or improve thermoelectric materials. However, the phonon-assisted intervalley scatterings due to multiple band degeneracy are usually neglected in the thermoelectric community. In this work, we investigate the (thermo)electric properties of non-polar monolayer $β$- and $α$-antimonene considering full mode- and momentum-resolved electron-phonon interactions. We also analyze thoroughly the selection rules on electron-phonon matrix-elements using group-theory arguments. Our calculations reveal strong intervalley scattering between the nearly degenerate valley states in both $β$- and $α$-antimonene, and the commonly-used deformation potential approximation neglecting the dominant intervalley scattering gives inaccurate estimations of the electron-phonon scattering and thermoelectric transport properties. By considering full electron-phonon interactions based on the rigid-band approximation, we find that, the maximum value of the thermoelectric figure of merits $zT$ at room temperature reduces to 0.37 in $β$-antimonene, by a factor of 5.7 comparing to the value predicted based on the constant relaxation-time approximation method. Our work not only provides an accurate prediction of the thermoelectric performances of antimonenes that reveals the key role of intervalley scatterings in determining the electronic part of zT, but also showcases a computational framework for thermoelectric materials. △ Less

Submitted 21 September, 2020; v1 submitted 21 January, 2020; originally announced January 2020.

Comments: 7 figures

Anomalous lattice thermal conductivity in layered materials MNCl (M=Zr, Hf) driven by the lanthanide contraction

Authors: Xiaoxia Yu, Hezhu Shao, Xueyun Wang, Yingcai Zhu, Daining Fang, Jiawang Hong

Abstract: High performance thermoelectric devices requires materials with low lattice thermal conductivities. Many strategies, such as phonon engineering, have been made to reduce lattice thermal conductivity without simultaneously decrease of the charge transport performance. It is a simple and effective approach to use materials with heavy element to reduce the lattice thermal conductivity. Here, based on… ▽ More High performance thermoelectric devices requires materials with low lattice thermal conductivities. Many strategies, such as phonon engineering, have been made to reduce lattice thermal conductivity without simultaneously decrease of the charge transport performance. It is a simple and effective approach to use materials with heavy element to reduce the lattice thermal conductivity. Here, based on the first-principles calculations and phonon Boltzmann transport equations, we find the replacement of Zr with heavy element Hf in ZrNCl doesn't reduce the lattice thermal conductivity, instead, it surprisingly increases by about 4 times at 300K. This unusual lattice thermal conductivity is mainly attributed to the dramatic enhancement in phonon lifetimes in Hf compound, originating from the strong interatomic bonding due to lanthanide contraction. Our findings unveil the microscopic mechanisms of high thermal transport properties in materials with heavy element, providing an alternative strategy in materials design with low lattice thermal conductivity for thermoelectric applications such as power restoration and generation. △ Less

Submitted 16 November, 2019; originally announced November 2019.

Journal ref: Journal of Materials Chemistry A, 2020

A general Lewis acidic etching route for preparing MXenes with enhanced electrochemical performance in non-aqueous electrolyte

Authors: Youbing Li, Hui Shao, Zifeng Lin, Jun Lu, Per O. A. Persson, Per Eklund, Lars Hultman, Mian Li, Ke Chen, Xian-Hu Zha, Shiyu Du, Patrick Rozier, Zhifang Chai, Encarnacion Raymundo-Piñero, Pierre-Louis Taberna, Patrice Simon, Qing Huang

Abstract: Two-dimensional carbides and nitrides of transition metals, known as MXenes, are a fast-growing family of 2D materials that draw attention as energy storage materials. So far, MXenes are mainly prepared from Al-containing MAX phases (where A = Al) by Al dissolution in F-containing solution, but most other MAX phases have not been explored. Here, a redox-controlled A-site-etching of MAX phases in L… ▽ More Two-dimensional carbides and nitrides of transition metals, known as MXenes, are a fast-growing family of 2D materials that draw attention as energy storage materials. So far, MXenes are mainly prepared from Al-containing MAX phases (where A = Al) by Al dissolution in F-containing solution, but most other MAX phases have not been explored. Here, a redox-controlled A-site-etching of MAX phases in Lewis acidic melts is proposed and validated by the synthesis of various MXenes from unconventional MAX phase precursors with A elements Si, Zn, and Ga. A negative electrode of Ti3C2 MXene material obtained through this molten salt synthesis method delivers a Li+ storage capacity up to 738 C g-1 (205 mAh g-1) with high-rate performance and pseudocapacitive-like electrochemical signature in 1M LiPF6 carbonate-based electrolyte. MXene prepared from this molten salt synthesis route offer opportunities as high-rate negative electrode material for electrochemical energy storage applications. △ Less

Submitted 29 September, 2019; originally announced September 2019.

Monte Carlo Renormalization Flows in the Space of Relevant and Irrelevant Operators: Application to Three-Dimensional Clock Models

Authors: Hui Shao, Wenan Guo, Anders W. Sandvik

Abstract: We present a way to visualize and quantify renormalization group flows in a space of observables computed using Monte Carlo simulations. We apply the method to classical three-dimensional clock models, i.e., the planar (XY) spin model perturbed by a $Z_q$ symmetric anisotropy field. The method performs significantly better than standard techniques for determining the scaling dimension $y_q$ of the… ▽ More We present a way to visualize and quantify renormalization group flows in a space of observables computed using Monte Carlo simulations. We apply the method to classical three-dimensional clock models, i.e., the planar (XY) spin model perturbed by a $Z_q$ symmetric anisotropy field. The method performs significantly better than standard techniques for determining the scaling dimension $y_q$ of the $Z_q$ field at the critical point if it is irrelevant ($q\ge4$). Furthermore, we analyze all stages of the complex renormalization flow, including the cross-over from the U(1) Nambu-Goldstone fixed point to the ultimate $Z_q$ symmetry-breaking fixed point due to the relevance of the $Z_q$ field inside the ordered phase. We expect our method to be particularly useful in the context of quantum-critical points with inherent dangerously irrelevant operators that cannot be tuned away microscopically but whose renormalization flows can be analyzed exactly as we do here for the clock models. △ Less

Submitted 29 February, 2020; v1 submitted 31 May, 2019; originally announced May 2019.

Comments: 5 pages, 6 figures + 5 pages, 6 figures in supplemental material

Journal ref: Phys. Rev. Lett. 124, 080602 (2020)

Sub-picosecond photo-induced displacive phase transition in two-dimensional MoTe$_2$

Authors: Bo Peng, Hao Zhang, Weiwen Chen, Zhi-Jun Qiu, Hezhu Shao, Heyuan Zhu, Bartomeu Monserrat, Desheng Fu, Hongming Weng

Abstract: Photo-induced phase transitions (PIPTs) provide an ultrafast, energy-efficient way for precisely manipulating the topological properties of transition-metal ditellurides, and can be used to stabilize a topological phase in an otherwise semiconducting material. Using first-principles calculations, we demonstrate that the PIPT in monolayer MoTe$_2$ from the semiconducting 2H phase to the topological… ▽ More Photo-induced phase transitions (PIPTs) provide an ultrafast, energy-efficient way for precisely manipulating the topological properties of transition-metal ditellurides, and can be used to stabilize a topological phase in an otherwise semiconducting material. Using first-principles calculations, we demonstrate that the PIPT in monolayer MoTe$_2$ from the semiconducting 2H phase to the topological 1T$'$ phase can be triggered purely by electronic excitations that soften multiple lattice vibrational modes. These softenings, driven by a Peierls-like mechanism within the conduction bands, lead to structural symmetry breaking within sub-picosecond timescales, which is shorter than the timescale of a thermally driven phase transition. The transition is predicted to be triggered by photons with energies over $1.96$\,eV, with an associated excited carrier density of $3.4\times10^{14}$\,cm$^{-2}$, which enables a controllable phase transformation by varying the laser wavelength. Our results provide insight into the underlying physics of the phase transition in 2D transition-metal ditellurides, and show an ultrafast phase transition mechanism for manipulation of the topological properties of 2D systems. △ Less

Submitted 20 April, 2020; v1 submitted 23 March, 2019; originally announced March 2019.

Comments: 3

Journal ref: npj 2D Materials and Applications (2020) 4:14

High thermoelectric efficiency in monolayer PbI$_2$ from 300 K to 900 K

Authors: Bo Peng, Haodong Mei, Hao Zhang, Hezhu Shao, Ke Xu, Gang Ni, Qingyuan Jin, Costas M. Soukoulis, Heyuan Zhu

Abstract: By using a first-principles approach, monolayer PbI$_2$ is found to have great potential in thermoelectric applications. The linear Boltzmann transport equation is applied to obtain the perturbation to the electron distribution by different scattering mechanisms. The mobility is mainly limited by the deformation-potential interaction with long-wavelength acoustic vibrations at low carrier concentr… ▽ More By using a first-principles approach, monolayer PbI$_2$ is found to have great potential in thermoelectric applications. The linear Boltzmann transport equation is applied to obtain the perturbation to the electron distribution by different scattering mechanisms. The mobility is mainly limited by the deformation-potential interaction with long-wavelength acoustic vibrations at low carrier concentrations. At high concentrations, ionized impurity scattering becomes stronger. The electrical conductivity and Seebeck coefficient are calculated accurately over various ranges of temperature and carrier concentration. The lattice thermal conductivity of PbI$_2$, 0.065 W/mK at 300 K, is the lowest among other 2D thermoelectric materials. Such ultralow thermal conductivity is attributed to large atomic mass, weak interatomic bonding, strong anharmonicity, and localized vibrations in which the vast majority of heat is trapped. These electrical and phonon transport properties enable high thermoelectric figure of merit over 1 for both p-type and n-type doping from 300 K to 900 K. A maximum $zT$ of 4.9 is achieved at 900 K with an electron concentration of 1.9$\times$10$^{12}$ cm$^{-2}$. Our work shows exceptionally good thermoelectric energy conversion efficiency in monolayer PbI$_2$, which can be integrated to the existing photovoltaic devices. △ Less

Submitted 28 February, 2019; v1 submitted 10 November, 2018; originally announced November 2018.

Comments: 16 pages, 4 figures

Journal ref: Inorg. Chem. Front., 2019, 6, 920-928

Theoretical investigation of novel electronic, optical, mechanical and thermal properties of metallic hydrogen at 495 GPa

Authors: Bo Peng, Ke Xu, Hao Zhang, Hezhu Shao, Gang Ni, Jing Li, Liangcai Wu, Hongliang Lu, Qingyuan Jin, Heyuan Zhu

Abstract: Atomic metallic hydrogen has been produced in the laboratory at high pressure and low temperature, prompting further investigations of its different properties. However, purely experimental approaches are infeasible because of the extreme requirements in producing and preserving the metastable phase. Here we perform a systematic investigation of the electronic, optical, mechanical and thermal prop… ▽ More Atomic metallic hydrogen has been produced in the laboratory at high pressure and low temperature, prompting further investigations of its different properties. However, purely experimental approaches are infeasible because of the extreme requirements in producing and preserving the metastable phase. Here we perform a systematic investigation of the electronic, optical, mechanical and thermal properties of $I4_1/amd$ hydrogen at 495 GPa using first-principles calculations. We calculate the electronic structure and dielectric function to verify the metallic behaviour of $I4_1/amd$ hydrogen. The calculated total plasma frequency from both intraband and interband transitions, 33.40 eV, agrees well with the experimental result. The mechanical properties including elastic stability and sound velocity are also investigated. The mechanical stability of $I4_1/amd$ hydrogen is limited by shear modulus other than bulk modulus, and the high Young's modulus indicates that $I4_1/amd$ hydrogen is a stiff material. After investigating the lattice vibrational properties, we study the thermodynamical properties and lattice anharmonicity to understand thermal behaviours in metallic hydrogen. Finally, the lattice thermal conductivity of $I4_1/amd$ hydrogen is calculated to be 194.72 W/mK and 172.96 W/mK along the $x$ and $z$ directions, respectively. Using metallic hydrogen as an example, we demonstrate that first-principles calculations can be a game-changing solution to understand a variety of material properties in extreme conditions. △ Less

Submitted 28 May, 2018; originally announced May 2018.

High intrinsic $ZT$ in InP$_3$ monolayer at room temperature

Authors: Shenghui Zhang, Xiaobin Niu, Yiqun Xie, Kui Gong, Hezhu Shao, Yibin Hu, Yin Wang

Abstract: Two-dimensional thermoelectric materials with a figure of merit $ZT$, which is greater than 2.0 at room temperature, would be highly desirable in energy conversion since the efficiency is competitive to conventional energy conversion techniques. Here, we propose that the indium triphosphide (InP$_3$) monolayer offers an extraordinary $ZT$ of 2.2 at 300 K by using quantum calculations within the ba… ▽ More Two-dimensional thermoelectric materials with a figure of merit $ZT$, which is greater than 2.0 at room temperature, would be highly desirable in energy conversion since the efficiency is competitive to conventional energy conversion techniques. Here, we propose that the indium triphosphide (InP$_3$) monolayer offers an extraordinary $ZT$ of 2.2 at 300 K by using quantum calculations within the ballistic thermal transport region. A remarkably low and isotropic phononic thermal conductivity is founded, which is due to flat lattice vibration modes. This low thermal conductivity takes a major responsibility to the impressively high $ZT$. Moreover, a large $ZT$ that is greater than 1.5 can be maintained, even if a 1% mechanic extension is applied on the lattice. These results suggest that the InP$_3$ monolayer is a promising candidate for low dimensional thermoelectric applications. △ Less

Submitted 25 September, 2018; v1 submitted 25 April, 2018; originally announced April 2018.

Random-Singlet Phase in Disordered Two-Dimensional Quantum Magnets

Authors: Lu Liu, Hui Shao, Yu-Cheng Lin, Wenan Guo, Anders W. Sandvik

Abstract: We study effects of disorder (randomness) in a 2D square-lattice $S=1/2$ quantum spin system, the $J$-$Q$ model with a 6-spin interaction $Q$ supplementing the Heisenberg exchange $J$. In the absence of disorder the system hosts antiferromagnetic (AFM) and columnar valence-bond-solid (VBS) ground states. The VBS breaks $Z_4$ symmetry, and in the presence of arbitrarily weak disorder it forms domai… ▽ More We study effects of disorder (randomness) in a 2D square-lattice $S=1/2$ quantum spin system, the $J$-$Q$ model with a 6-spin interaction $Q$ supplementing the Heisenberg exchange $J$. In the absence of disorder the system hosts antiferromagnetic (AFM) and columnar valence-bond-solid (VBS) ground states. The VBS breaks $Z_4$ symmetry, and in the presence of arbitrarily weak disorder it forms domains. Using QMC simulations, we demonstrate two kinds of such disordered VBS states. Upon dilution, a removed site leaves a localized spin in the opposite sublattice. These spins form AFM order. For random interactions, we find a different state, with no order but algebraically decaying mean correlations. We identify localized spinons at the nexus of domain walls between different VBS patterns. These spinons form correlated groups with the same number of spinons and antispinons. Within such a group, there is a strong tendency to singlet formation, because of spinon-spinon interactions mediated by the domain walls. Thus, no long-range AFM order forms. We propose that this state is a 2D analog of the well-known 1D random singlet (RS) state, though the dynamic exponent $z$ in 2D is finite. By studying the T-dependent magnetic susceptibility, we find that $z$ varies, from $z=2$ at the AFM--RS phase boundary and larger in the RS phase The RS state discovered here in a system without geometric frustration should correspond to the same fixed point as the RS state recently proposed for frustrated systems, and the ability to study it without Monte Carlo sign problems opens up opportunities for further detailed characterization of its static and dynamic properties. We also discuss experimental evidence of the RS phase in the quasi-two-dimensional square-lattice random-exchange quantum magnets Sr$_2$CuTe$_{1-x}$W$_x$O$_6$. △ Less

Submitted 27 September, 2018; v1 submitted 17 April, 2018; originally announced April 2018.

Comments: 31 pages, 29 figures; substantial additions in v2; additional analysis in v3

Journal ref: Phys. Rev. X 8, 041040 (2018)

Snapping of Bistable, Prestressed Cylindrical Shells

Authors: Xin Jiang, Matteo Pezzulla, Huiqi Shao, Tushar K. Ghosh, Douglas P. Holmes

Abstract: Bistable shells can reversibly change between two stable configurations with very little energetic input. Understanding what governs the shape and snap-through criteria of these structures is crucial for designing devices that utilize instability for functionality. Bistable cylindrical shells fabricated by stretching and bonding multiple layers of elastic plates will contain residual stress that w… ▽ More Bistable shells can reversibly change between two stable configurations with very little energetic input. Understanding what governs the shape and snap-through criteria of these structures is crucial for designing devices that utilize instability for functionality. Bistable cylindrical shells fabricated by stretching and bonding multiple layers of elastic plates will contain residual stress that will impact the shell's shape and the magnitude of stimulus necessary to induce snapping. Using the framework of non-Euclidean shell theory, we first predict the mean curvature of a nearly cylindrical shell formed by arbitrarily prestretching one layer of a bilayer plate with respect to another. Then, beginning with a residually stressed cylinder, we determine the amount of the stimuli needed to trigger the snapping between two configurations through a combination of numerical simulations and theory. We demonstrate the role of prestress on the snap-through criteria, and highlight the important role that the Gaussian curvature in the boundary layer of the shell plays in dictating shell stability. △ Less

Submitted 9 April, 2018; originally announced April 2018.

Comments: 8 pages, 8 figures

Electronic, optical and transport properties of van der Waals Transition-metal Dichalcogenides Heterostructures: A First-principle Study

Authors: Ke Xu, Yuanfeng Xu, Hao Zhang, Bo Peng, Hezhu Shao, Gang Ni, Jing Li, Mingyuan Yao, Hongliang Lu, Heyuan Zhu, Costas M. Soukoulis

Abstract: Two-dimensional (2D) transition-metal dichalcogenide (TMD) MX$_2$ (M = Mo, W; X= S, Se, Te) possess unique properties and novel applications. In this work, we perform first-principles calculations on the van der Waals (vdW) stacked MX$_2$ heterostructures to investigate their electronic, optical and transport properties systematically. We perform the so-called Anderson's rule to classify the heter… ▽ More Two-dimensional (2D) transition-metal dichalcogenide (TMD) MX$_2$ (M = Mo, W; X= S, Se, Te) possess unique properties and novel applications. In this work, we perform first-principles calculations on the van der Waals (vdW) stacked MX$_2$ heterostructures to investigate their electronic, optical and transport properties systematically. We perform the so-called Anderson's rule to classify the heterostructures by providing the scheme of the construction of energy band diagrams for the heterostructure consisting of two semiconductor materials. For most of the MX$_2$ heterostructures, the conduction band maximum (CBM) and valence band minimum (VBM) reside in two separate semiconductors, forming type II band structure, thus the electron-holes pairs are spatially separated. We also find strong interlayer coupling at $Γ$ point after forming MX$_2$ heterostructures, even leading to the indirect band gap. While the band structure near $K$ point remain as the independent monolayer. The carrier mobilities of MX$_2$ heterostructures depend on three decisive factors, elastic modulus, effective mass and deformation potential constant, which are discussed and contrasted with those of monolayer MX$_2$, respectively. △ Less

Submitted 7 April, 2018; originally announced April 2018.

Comments: 7 figures

Journal ref: Phys. Chem. Chem. Phys. 2018

Anomalous quantum-critical scaling corrections in two-dimensional antiferromagnets

Authors: Nvsen Ma, Phillip Weinberg, Hui Shao, Wenan Guo, Dao-Xin Yao, Anders W. Sandvik

Abstract: We study the Néel-paramagnetic quantum phase transition in two-dimensional dimerized $S=1/2$ Heisenberg antiferromagnets using finite-size scaling of quantum Monte Carlo data. We resolve the long standing issue of the role of cubic interactions arising in the bond-operator representation when the dimer pattern lacks a certain symmetry. We find non-monotonic (monotonic) size dependence in the stagg… ▽ More We study the Néel-paramagnetic quantum phase transition in two-dimensional dimerized $S=1/2$ Heisenberg antiferromagnets using finite-size scaling of quantum Monte Carlo data. We resolve the long standing issue of the role of cubic interactions arising in the bond-operator representation when the dimer pattern lacks a certain symmetry. We find non-monotonic (monotonic) size dependence in the staggered (columnar) dimerized model, where cubic interactions are (are not) present. We conclude that there is an irrelevant field in the staggered model that is not present in the columnar case, but, at variance with previous claims, it is not the leading irrelevant field. The new exponent is $ω_2 \approx 1.25$ and the prefactor of the correction $L^{-ω_2}$ is large and comes with a different sign from that of the formally leading conventional correction with exponent $ω_1 \approx 0.78$. Our study highlights the possibility of competing scaling corrections at quantum critical points. △ Less

Submitted 20 September, 2018; v1 submitted 4 April, 2018; originally announced April 2018.

Comments: 6 pages, 6 figures

Journal ref: Phys. Rev. Lett. 121, 117202 (2018)

Establishing phase diagram for the band engineering in p-type PbTe/SnTe from elementary electronic structure understanding

Authors: Xiaojian Tan, Guoqiang Liu, Jingtao Xu, Hezhu Shao, Haochuan Jiang, Jun Jiang

Abstract: Band engineering is an important mechanism to increase the thermopower of thermoelectric materials by reconstructing the band structure near Fermi level. PbTe and SnTe are the most representative systems in which band engineering were achieved by various dopants. Starting with the elementary understanding of the band structures, we established the phase diagram for the band engineering in p-type P… ▽ More Band engineering is an important mechanism to increase the thermopower of thermoelectric materials by reconstructing the band structure near Fermi level. PbTe and SnTe are the most representative systems in which band engineering were achieved by various dopants. Starting with the elementary understanding of the band structures, we established the phase diagram for the band engineering in p-type PbTe/SnTe by constructing an s-p bonding model. We show that the effects of band tuning are mainly determined by an inherent parameter of doping element: the s orbital energy level. With the phase diagram, all the related experimental observations can be consistently explained, moreover, undiscovered effective dopants become foreseeable. Our study discovers an applicable criteria to pick up proper dopants from the periodic table directly, and the analytical method can be adopted to more thermoelectric materials. △ Less

Submitted 25 January, 2018; originally announced January 2018.

Comments: 26 pages, 8 figures

Nearly deconfined spinon excitations in the square-lattice spin-1/2 Heisenberg antiferromagnet

Authors: Hui Shao, Yan Qi Qin, Sylvain Capponi, Stefano Chesi, Zi Yang Meng, Anders W. Sandvik

Abstract: We study the dynamic spin structure factor of the spin-$1/2$ square-lattice Heisenberg antiferromagnet and of the $J$-$Q$ model (with 4-spin interactions $Q$ and Heisenberg exchange $J$). Using an improved method for stochastic analytic continuation of imaginary-time correlation functions computed with QMC simulations, we can treat the sharp ($δ$-function) contribution from spinwaves (magnons) and… ▽ More We study the dynamic spin structure factor of the spin-$1/2$ square-lattice Heisenberg antiferromagnet and of the $J$-$Q$ model (with 4-spin interactions $Q$ and Heisenberg exchange $J$). Using an improved method for stochastic analytic continuation of imaginary-time correlation functions computed with QMC simulations, we can treat the sharp ($δ$-function) contribution from spinwaves (magnons) and a continuum at higher energy. The results for the Heisenberg model agree with neutron scattering experiments on Cu(DCOO)$_2$$\cdot$4D$_2$O, where a broad spectral-weight continuum at $q=(π,0)$ was interpreted as deconfined spinons. Our results at $(π,0)$ show a similar reduction of the magnon weight and a large continuum, while the continuum is much smaller at $q=(π/2,π/2)$ (as also seen experimentally). Turning on $Q$, we observe a rapid reduction of the $(π,0)$ magnon weight to zero, well before the deconfined quantum phase transition into a spontaneously dimerized state. We re-interpret the picture of deconfined spinons at $(π,0)$ in the experiments as nearly deconfined spinons---a precursor to deconfined quantum criticality. To further elucidate the picture of a fragile $(π,0)$-magnon in the Heisenberg model and its depletion in the $J$-$Q$ model, we introduce an effective model in which a magnon can split into two spinons that do not separate but fluctuate in and out of the magnon space (in analogy with the resonance between a photon and a particle-hole pair in the exciton-polariton problem). The model reproduces the $(π,0)$ and $(π/2,π/2)$ features of the Heisenberg model. It can also account for the rapid loss of the $(π,0)$ magnon with increasing $Q$ and a remarkable persistence of a large magnon pole at $q=(π/2,π/2)$ even at the deconfined critical point. △ Less

Submitted 23 November, 2017; v1 submitted 10 August, 2017; originally announced August 2017.

Comments: 25 pages, 24 figures, some additional discussion in version 3, to be appeared in PRX

Journal ref: Phys. Rev. X 7, 041072 (2017)

Electronic, transport and optical properties of monolayer $α$ and $β-$GeSe: A first-principles study

Authors: Yuanfeng Xu, Hao Zhang, Hezhu Shao, Gang Ni, Hongliang Lu, Rongjun Zhang, Bo Peng, Yongyuan Zhu, Heyuan Zhu

Abstract: The extraordinary properties and the novel applications of black phosphorene induce the research interest on the monolayer group-IV monochalcogenides. Here using the first-principles calculations, we systematically investigate the electronic, transport and optical properties of monolayer $α-$ and $β-$GeSe, the latter of which was recently experimentally realized. We found that, monolayer $α-$GeSe… ▽ More The extraordinary properties and the novel applications of black phosphorene induce the research interest on the monolayer group-IV monochalcogenides. Here using the first-principles calculations, we systematically investigate the electronic, transport and optical properties of monolayer $α-$ and $β-$GeSe, the latter of which was recently experimentally realized. We found that, monolayer $α-$GeSe is a semiconductor with direct band gap of 1.6 eV, and $β-$GeSe displays indirect semiconductor with the gap of 2.47 eV, respectively. For monolayer $β-$GeSe, the electronic/hole transport is anisotropic with an extremely high electron mobility of 7.84 $\times10^4$$cm^2/V\cdot {s}$ along the zigzag direction, comparable to that of black phosphorene. Furthermore, for $β-$GeSe, robust band gaps nearly disregarding the applied tensile strain along the zigzag direction is observed. Both monolayer $α-$ and $β-$GeSe exhibit anisotropic optical absorption in the visible spectrum. △ Less

Submitted 11 April, 2017; originally announced April 2017.

Comments: 17 pages, 5 figures

Journal ref: Phys. Rev. B 96, 245421 (2017)

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… ▽ More 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. △ Less

Submitted 16 March, 2017; originally announced March 2017.

Comments: 3 figures

Monte Carlo simulation of quantum Potts model

Authors: Chengxiang Ding, Yangcheng Wang, Youjin Deng, Hui Shao

Abstract: Using Monte Carlo simulations in the frame of stochastic series expansion (SSE), we study the three-state quantum Potts model. The cluster algorithm we used is a direct generalization of that for the quantum Ising model. The simulations include the one dimensional and two dimensional ferromagnetic three-state quantum Potts model and the two dimensional antiferromagnetic three-state quantum Potts m… ▽ More Using Monte Carlo simulations in the frame of stochastic series expansion (SSE), we study the three-state quantum Potts model. The cluster algorithm we used is a direct generalization of that for the quantum Ising model. The simulations include the one dimensional and two dimensional ferromagnetic three-state quantum Potts model and the two dimensional antiferromagnetic three-state quantum Potts model. Our results show that the phase transition of the one dimensional ferromagnetic quantum Potts model belongs to the same universality class of the two dimensional classical Potts model, the two dimensional ferromagnetic quantum Potts model undergoes a first order transition, which is also in analogy to its classical correspondence. The phase transition of the antiferromagnetic quantum Potts model is continuous, whose universality class belongs to the three-dimensional classical XY model, owing to an `emergent' O(2) symmetry at the critical point, although its ordered phase breaks the Z_6 symmetry. △ Less

Submitted 8 February, 2017; originally announced February 2017.

Comments: 6 pages, 7 figures

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… ▽ More 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 △ Less

Submitted 13 January, 2017; originally announced January 2017.

Comments: 16 pages, 7 figures

Confinement in the bulk, deconfinement on the wall: infrared equivalence between compactified QCD and quantum magnets

Authors: Tin Sulejmanpasic, Hui Shao, Anders W. Sandvik, Mithat Unsal

Abstract: In a spontaneously dimerized quantum antiferromagnet, spin-1/2 excitations (spinons) are confined in pairs by strings akin to those confining quarks in non-abelian gauge theories. The system has multiple degenerate ground states (vacua) and domain walls between regions of different vacua. For two vacua, we demonstrate that spinons on a domain wall are liberated, in a mechanism strikingly similar t… ▽ More In a spontaneously dimerized quantum antiferromagnet, spin-1/2 excitations (spinons) are confined in pairs by strings akin to those confining quarks in non-abelian gauge theories. The system has multiple degenerate ground states (vacua) and domain walls between regions of different vacua. For two vacua, we demonstrate that spinons on a domain wall are liberated, in a mechanism strikingly similar to domain-wall deconfinement of quarks in variants of quantum chromodynamics. This observation not only establishes a novel phenomenon in quantum magnetism, but also provides a new direct link between particle physics and condensed-matter physics. The analogy opens doors to improving our understanding of particle confinement and deconfinement by computational and experimental studies in quantum magnetism. △ Less

Submitted 20 December, 2016; v1 submitted 31 August, 2016; originally announced August 2016.

Comments: Title changed, and overall condensation of the text. 5 pages, 4 figures