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Advancing Carriers Mobility in MnSb2Te4 Thermoelectrics via Tailored Textures and Vacancy Modification

Advanced Energy Materials 2025年第0期

作者： Xu, Xiao Mao, Dasha Liedke, Maciej Oskar Butterling, Maik Cui, Juan Wang, Jinghan Luo, Yiyuan Ge, Zhenhua Hirschmann, Eric Wagner, Andreas He, Jiaqing Nielsch, Kornelius He, Ran Institute for Metallic Materials Leibniz Institute for Solid State and Materials Research Dresden01069 Germany Department of Physics Southern University of Science and Technology Shenzhen518055 China Institute of Radiation Physics Helmholtz-Zentrum Dresden-Rossendorf Dresden01328 Germany Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Beijing100088 China Faculty of Materials Science and Engineering Kunming University of Science and Technology Kunming650093 China

Enhancing carrier mobility plays a crucial role in significantly improving thermoelectric performance. However, due to the lack of a systematic strategy, achieving high mobility remains an elusive goal for most compounds. In this study, the hot-forging method is applied to polycrystalline MnSb₂Te₄, achieving a remarkable 300% improvement in carrier mobility. Through electron backscattering diffraction microstructural analysis, it is demonstrated how optimizing textures can accelerate carrier movement in MnSb₂Te₄ bulk materials. Moreover, theoretical calculations, combined with experimental positron annihilation spectroscopy, reveal that Te vacancies help counteract intrinsic cation defects, leading to a simultaneous increase in carrier mobility. As a result, the hot-forged MnSb₂Te₄ specimen, with a diameter of 15 mm, reaches a record-high maximum figure of merit (ZT) value of 1.3 at 773 K and an impressive average ZT of 0.7 between 323 and 773 K. The experimental output efficiency of 4.6%, observed at 773 K on the MnSb₂Te₄-based single-leg module, further confirms that the improved transport properties are due to the enhanced carrier mobility. This comprehensive study offers valuable insights into mobility enhancement in MnSb₂Te₄ and provides a promising direction for exploring similar improvements in other thermoelectric materials. © 2025 The Author(s). Advanced Energy Materials published by Wiley-VCH GmbH.

关键词： Positron annihilation

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Precise Evolutionary Asteroseismology of High-AmplitudeδScuti Star AE Ursae Majoris

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Research in Astronomy and Astrophysics 2022年第10期22卷 61-76页

作者： Hui-Fang Xue Jia-Shu Niu Jian-Ning Fu Department of Physics Taiyuan Normal UniversityJinzhong 030619China Institute of Computational and Applied Physics Taiyuan Normal UniversityJinzhong 030619China Institute of Theoretical Physics Shanxi UniversityTaiyuan 030006China State Key Laboratory of Quantum Optics and Quantum Optics Devices Shanxi UniversityTaiyuan 030006China Department of Astronomy Beijing Normal UniversityBeijing 100875China

Stellar structure and evolution theory is one of the bases in modern *** inner structures and their evolutionary states can be precisely tested by asteroseismology,since the inner information is brought to the stellar surface by the global oscillating waves and becomes *** stellar evolutionary speed(i.e.,how long timescale does a star stay at a special evolution phase?),because of the insurmountable gap between the timescales of the evolutionary history of human civilization and a star,it can only be roughly tested by ensemble of stars in different evolutionary stages in most cases,and all the snapshots of these stars make up our global view of stellar *** effect of stellar evolution on the structure and the corresponding global size of a pulsating star will lead to tiny period variations of its pulsation modes,which are the most valuable indicators of its evolutionary state and can be used to test the stellar evolution theory by a single star rather than ensemble of ***,we report a High-AmplitudeδScuti star AE Ursae Majoris,which is located in the post main-sequence(MS)evolutionary stage and its observed linear period variation rate can be practically ascribed to its evolutionary *** result tests the stellar evolution theory from the pre-MS to post-MS with an unprecedented precision by a single star,and the framework can be extended to other type of pulsating stars to perform precise evolutionary asteroseismology,which aims to test the current stellar evolution theory in different evolutionary stages,discover the discrepancies between the theory and observations,and ultimately build a complete and precise stellar evolution theory to backtrack the history of each of these stars.

关键词： stars variables delta Scuti-stars evolution-stars oscillations(including pulsations)

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Cheaper and more noise-resilient quantum state preparation using eigenvector continuation

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Physical Review A 2025年第3期111卷 032607-032607页

作者： Anjali A. Agrawal João C. Getelina Akhil Francis A. F. Kemper Department of Physics North Carolina State University Raleigh North Carolina 27695 USA Applied Mathematics and Computational Research Division Lawrence Berkeley National Laboratory Berkeley California 94720 USA

Subspace methods are powerful, noise-resilient methods that can effectively prepare ground states on quantum computers. The challenge is to get a subspace with a small condition number that spans the states of interest using minimal quantum resources. In this work, we will use eigenvector continuation to build a subspace from the low-lying states of a set of Hamiltonians. The basis vectors are prepared using truncated versions of standard state preparation methods such as imaginary-time evolution (ITE), adiabatic state preparation (ASP), and variational quantum eigensolver. By using these truncated methods combined with eigenvector continuation, we can directly improve upon them, obtaining more accurate ground-state energies at a reduced cost. We use several spin systems to demonstrate convergence even when methods like ITE and ASP fail, such as ASP in the presence of level crossings and ITE with vanishing energy gaps. We also showcase the noise resilience of this approach beyond the gains already made by having shallower quantum circuits. Our findings suggest that eigenvector continuation can be used to improve existing state preparation methods in the near term.

关键词： Quantum computers

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MSene: A new large family of two-dimensional transition metal sulfide with MXene structure

arXiv

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arXiv 2024年

作者： Qiao, Shu-Xiang Han, Yu-Lin Jiao, Na Zheng, Meng-Meng Lu, Hong-Yan Zhang, Ping School of Physics and Physical Engineering Qufu Normal University Qufu273165 China Institute of Applied Physics and Computational Mathematics Beijing100088 China

In this work, we theoretically report a new large family of two-dimensional (2D) transition metal sulfides M2S with MXene structure in 2H and 1T phases, which we name as MSene. Twenty-four out of fifty-eight MSenes are proved to be stable. Notably, this family includes twelve superconducting (SC) materials, seven SC topological metals (SCTMs), four charge density wave (CDW) materials, and five magnetic materials including one ferromagnetic (FM) and four antiferromagnetic (AFM) materials. For example, 2H-Mo2S is a SCTM which exhibits SC critical temperature (Tc) of 10.2 K and nontrivial topological properties;1T-Hf2S is a CDW material with the CDW originating from electron-phonon coupling. The CDW can be suppressed by compressive strain, leading to the emergence of superconductivity;2H-Cr2S and 1T-Mn2S show FM and AFM properties, respectively. Thus, the new large family we predicted shows rich physical properties and significantly expands the repertoire of 2D materials. It serves as a novel platform for investigating the competition or coexistence of multiple orders such as SC, CDW, FM, AFM and topological orders in 2D materials. Copyright © 2024, The Authors. All rights reserved.

关键词： Sulfur compounds

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Bias Tunable and High Temperature Characteristics in Ratchet Detector

Bias Tunable and High Temperature Characteristics in Ratchet...

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2023 Cross Strait Radio Science and Wireless Technology Conference, CSRSWTC 2023

作者： Wang, Yi Han, Shangjie Cai, Jiaxuan Bai, Peng Yang, Ning Chu, Weidong Li, Xiaohong Zhang, Yueheng Xie, Yan Chen, Meng Wang, Yingxin Zhao, Ziran School of Information Science and Technology North China University of Technology Beijing100144 China Institute of Applied Physics and Computational Mathematics Beijing100088 China School of Physics and Astronomy Shanghai Jiao Tong University Shanghai200240 China Tsinghua University Department of Engineering Physics Beijing100084 China

ISBN: (纸本)9798350358971

The ratchet effect has promising applications in radiation detection. We propose a ratchet structure that can achieve broadband terahertz (THz) detection. In this paper, we focus on the bias-tunable characteristics of the ratchet structure and its high-temperature operating characteristics. We give the photocurrent spectrum response characteristics of the device under different bias voltages and analyze the reasons for the bias-dependent characteristics. The response photocurrent results of the device to the blackbody under different bias voltages are also analyzed. The high operating temperature characteristics of the device under zero bias are also given. © 2023 IEEE.

关键词： bias tunable broadband THz response ratchet

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Visualization and Analysis of the Volume Dataset for Time-Varing Electromagnetic Simulation

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Chinese Journal of Electronics 2020年第5期29卷 973-981页

作者： SHAO Jingxuan TIAN Ge HAN Jing CHANG Liang CAO Yi LUO Yanlin College of Artificial Intelligence Beijing Normal University Institute of Applied Physics and Computational Mathematics

The three Dimensional(3D) visualization of time-varying Electromagnetic(EM) data in antenna devices can be used to evaluate various parameters, such as the quality of beams and the power performance of antennas, for optimizing the antenna design. Compared with the single volume data, the time-varying data has characteristics of strong continuity, large scale and multi-variable. It is challenging. We proposed a real-time dynamic rendering method using Compute unified device architecture(CUDA)-based volume rendering *** designed the opacity transfer function as multiple trapezoid, which represents each energy band, and provided a fusion strategy for a horn-like surface and a EM volume model that considers the contribution of both intersection points of surface with viewing ray and sample points of the volume. We also proposed a framework for time-varying 3D EM datasets. Two assessment tests were conducted by both experts and students. Results showed that our 3D visualization method were effective.

关键词： Fusion for volume visualization 3D visualization method time-varing electromagnetic simulation transfer functions parallel architectures antennas time-varying electromagnetic data time-varying 3D EM datasets opacity transfer function strong continuity antenna design three dimensional visualization opacity electrical engineering computing compute unified device architecture-based volume CUDA Electromagnetic real-time dynamic rendering method single volume data Time-varying EM volume model time-varying data rendering (computer graphics) antenna devices 3D EM datasets data visualisation volume dataset Transfer function

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On the computation of thermo-relaxing multi-component flows with the Baer-Nunziato model

arXiv

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arXiv 2023年

作者： Zhang, Chao Wang, Lifeng Institute of Applied Physics and Computational Mathematics Beijing China Center for Applied Physics and Technology Hedps Peking University Beijing China

In inertial confinement fusion (ICF) implosions, mixing the ablator into the fuel and the hot spot is one of the most adverse factors that lead to ignition degradation. Recent experiments in the Marble campaign at the Omega laser facility and the National Ignition Facility (NIF) demonstrate the significance of the temperature separation in heterogeneous mixing flows [Haines B.M., et al. Nature Communications, 2020]. In the present work we provide an approach to deal with thermally disequilibrium multi-component flows with the ultimate aim to investigate the temperature separation impact on mixing and fusion burn. The present work is two-fold: (a) we derive a model governing the multi-component flows in thermal disequilibrium with transport terms, (b) we use the derived model to study the Rayleigh-Taylor (RT) instability in thermally relaxing multi-component systems. The model is reduced from the full disequilibrium multi-phase Baer-Nunziato model in the limit of small Knudsen number Kn © 2023, CC BY.

关键词： Inertial confinement fusion

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An Improved Finite Integration Method for the Time Fractional Diffusion and High Order Equations

SSRN

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SSRN 2023年

作者： Lei, Min Liu, Pengyuan Hon, Y.C. College of Mathematics Taiyuan University of Technology Shanxi Province Taiyuan China Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Beijing100088 China Department of Mathematics City University of Hong Kong Hong Kong

In this paper, an improved Finite Integration Method (FIM) is proposed for solving the time fractional diffusion equation (TFDE) and time fractional PDEs (TFPDE) of fourth-order in space. Firstly, for the time discretization, the Hadamard finite-part integral is introduced and approximated by the piecewise Quadratic Interpolation Polynomials (QIP), which performs better than the first-order finite difference scheme (L1). For the space discretization, a multi-layer Modified Shifted Chebyshev Integration (M-SCI) scheme for calculating the high-order integration matrix analytically is proposed explicitly. This modification leads to a marked improvement in the performance of solving high-order PDEs in space. Secondly, the error estimates of the IFIM with QIP-(M-SCI) scheme are further proved for solving TFDE. Finally, several numerical examples are presented to validate the theoretical results and comparisons among IFIM with three numerical schemes named L1-(M-SCI), QIP-SCI, QIP-(M-SCI) are given. The high efficiency and accuracy of the IFIM with QIP-(M-SCI) are highlighted for solving TFDEs and TFPDEs. © 2023, The Authors. All rights reserved.

关键词： Integration

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Deep potentials for materials science

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Materials Futures 2022年第2期1卷 89-115页

作者： Tongqi Wen Linfeng Zhang Han Wang Weinan E David J Srolovitz Department of Mechanical Engineering The University of Hong KongHong KongHong Kong Special Administrative Region of China DP Technology BeijingPeople’s Republic of China AI for Science Institute BeijingPeople’s Republic of China Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijingPeople’s Republic of China HEDPS CAPTCollege of EngineeringPeking UniversityBeijingPeople’s Republic of China School of Mathematical Sciences Peking UniversityBeijingPeople’s Republic of China Department of Mathematics and Program in Applied and Computational Mathematics Princeton UniversityPrincetonNJUnited States of America International Digital Economy Academy(IDEA) ShenzhenPeople’s Republic of China

To fill the gap between accurate(and expensive)ab initio calculations and efficient atomistic simulations based on empirical interatomic potentials,a new class of descriptions of atomic interactions has emerged and been widely applied;*** learning potentials(MLPs).One recently developed type of MLP is the deep potential(DP)*** this review,we provide an introduction to DP methods in computational materials *** theory underlying the DP method is presented along with a step-by-step introduction to their development and *** also review materials applications of DPs in a wide range of materials *** DP Library provides a platform for the development of DPs and a database of extant *** discuss the accuracy and efficiency of DPs compared with ab initio methods and empirical potentials.

关键词： deep potential atomistic simulation machine learning potential neural network

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ON SCATTERING FOR TWO-DIMENSIONAL QUINTIC SCHRÖDINGER EQUATION UNDER PARTIAL HARMONIC CONFINEMENT

arXiv

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arXiv 2024年

作者： Ma, Zuyu Song, Yilin Zhang, Ruixiao Zhao, Zehua Zheng, Jiqiang The Graduate School of China Academy of Engineering Physics Beijing100088 China Department of Mathematics and Statistics Beijing Institute of Technology Beijing China Key Laboratory of Algebraic Lie Theory and Analysis of Ministry of Education Beijing China Institute of Applied Physics and Computational Mathematics Beijing100088 China National Key Laboratory of Computational Physics Beijing100088 China

In this article, we study the scattering theory for the following two dimensional defocusing quintic nonlinear Schrödinger equation (NLS) with partial harmonic oscillator which is given by (i∂ u(0 tu , x + 1, (x ∂ 2 x2) 1 = + u ∂x022 (x )u 1, − x2 x )22 . u = |u|4u, (t, x1, x2) ∈ R × R × R, (PHNLS) First, we establish the linear profile decomposition for the Schrödinger operator eit(∂x2 1 +∂x2 2 −x22) by utilizing the classical linear profile decomposition associated with the Schrödinger equation in L2(R). Then, applying the normal form technique, we approximate the nonlinear profiles using solutions of the new-type quintic dispersive continuous resonant (DCR) system. This allows us to employ the concentration-compactness/rigidity argument introduced by Kenig and Merle in our setting and prove scattering for equation (PHNLS) in the weighted Sobolev space. The second part of this paper is dedicated to proving the scattering theory for this mass-critical (DCR) system. Inspired by Dodson’s seminal work [B. Dodson, Amer. J. Math. 138 (2016), 531-569], we develop longtime Strichartz estimates associated with the spectral projection operator Πn, along with low-frequency localized Morawetz estimates, to address the challenges posed by the Galilean transformation and spatial translation. © 2024, CC BY.

关键词： Schrodinger equation

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