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General theory for longitudinal nonreciprocal charge transport

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arXiv 2024年

作者： Zhao, Hong Jian Tao, Lingling Fu, Yuhao Bellaiche, Laurent Ma, Yanming Key Laboratory of Material Simulation Methods and Software of Ministry of Education College of Physics Jilin University Changchun130012 China School of Physics Harbin Institute of Technology Harbin150001 China Physics Department Institute for Nanoscience and Engineering University of Arkansas FayettevilleAR72701 United States International Center of Future Science Jilin University Changchun130012 China State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun130012 China

The longitudinal nonreciprocal charge transport (NCT) in crystalline materials is a highly nontrivial phenomenon, motivating the design of next generation two-terminal rectification devices (e.g., semiconductor diodes beyond PN junctions). The practical application of such devices is built upon crystalline materials whose longitudinal NCT occurs at room temperature and under low magnetic field. However, materials of this type are rather rare and elusive, and theory guiding the discovery of these materials is lacking. Here, we develop such a theory within the framework of semiclassical Boltzmann transport theory. By symmetry analysis, we classify the complete 122 magnetic point groups with respect to the longitudinal NCT phenomenon. The symmetry-adapted Hamiltonian analysis further uncovers a previously overlooked mechanism for this phenomenon. Our theory guides the first-principles prediction of longitudinal NCT in multiferroic Ε-Fe2O3 semiconductor that possibly occurs at room temperature, without the application of external magnetic field. These findings advance our fundamental understandings of longitudinal NCT in crystalline materials, and aid the corresponding materials discoveries. Copyright © 2024, The Authors. All rights reserved.

关键词： Statistical mechanics

Modulation of the Octahedral Structure and Potential Superconductivity of La3Ni2O7 through Strain Engineering

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arXiv 2024年

作者： Huo, Zihao Luo, Zhihui Zhang, Peng Yang, Aiqin Liu, Zhengtao Tao, Xiangru Zhang, Zihan Guo, Shumin Jiang, Qiwen Chen, Wenxuan Yao, Dao-Xin Duan, Defang Cui, Tian Key Laboratory of Material Simulation Methods & Software of Ministry of Education State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun130012 China MOE Key Laboratory for Non-equilibrium Synthesis and Modulation of Condensed Matter Shaanxi Province Key Laboratory of Advanced Functional Materials and Mesoscopic Physics School of Physics Xi’an Jiaotong University Xi’an710049 China Center for Neutron Science and Technology Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices State Key Laboratory of Optoelectronic Materials and Technologies School of Physics Sun Yat-Sen University Guangzhou510275 China Institute of High Pressure Physics School of Physical Science and Technology Ningbo University Ningbo315211 China

The recent transport measurement of La3Ni2O7 uncover a "right-triangle" shape of the superconducting dome in the pressure-temperature (P-T) phase diagram. Motivated by this, we perform theoretical first-principles studies of La3Ni2O7 with the pressure ranging from 0 to 100 GPa. Notably, we reveal a pressure dependence of the Ni-dz2 electron density at the Fermi energy (nzEF) that highly coincides with such shape. On this basis, we further explore the electronic structure under uniaxial stress. By tracking the stress response of nzEF , we propose that superconductivity can be achieved by applying only ~ 2 GPa of compression along the c axis. The idea is further exemplified from the perspectives of lattice distortion, band structure, Fermi surface and superconducting phase coherence. We also discuss the possible charge modulation under the stress and provide an insight to the relation between nzEF and the superconducting Tc in La3Ni2O7 system. Our study provides a helpful guide to the future experiment. © 2024, CC BY.

关键词： Band structure

Nonlocal vs Local Pseudopotentials Affect Kinetic Energy Kernels in Orbital-Free DFT

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arXiv 2024年

作者： Moldabekov, Zhandos A. Shao, Xuecheng Pavanello, Michele Vorberger, Jan Dornheim, Tobias Görlitz03581 Germany Dresden01328 Germany Key Laboratory of Material Simulation Methods & Software Ministry of Education College of Physics Jilin University Changchun130012 China Department of Chemistry Rutgers University 73 Warren St. NewarkNJ07102 United States Department of Physics Rutgers University 101 Warren St. NewarkNJ07102 United States

The kinetic energy (KE) kernel, which is defined as the second order functional derivative of the KE functional with respect to density, is the key ingredient to the construction of KE models for orbital free density functional theory (OFDFT) applications. For solids, the KE kernel is usually approximated using the uniform electron gas (UEG) model or the UEG-with-gap model. These kernels do not have information about the effects from the core electrons since there are no orbitals for the projection on nonlocal pseudopotentials. To illuminate this aspect, we provide a methodology for computing the KE kernel from Kohn-Sham DFT and apply it to the valence electrons in bulk aluminum (Al) with a face-centered cubic lattice and in bulk silicon (Si) in a semiconducting crystal diamond state. We find that bulk-derived local pseudopotentials provide accurate results for the KE kernel in the interstitial region. The effect of using nonlocal pseudopotentials manifests at short wavelengths, defined by the diameter of an ion surrounded by its core electrons. Specifically, we find that the utilization of nonlocal pseudopotentials leads to significant deviations in the KE kernel from the von Weizsäcker result in this region, which is, as a rule, explicitly enforced in most widely used KE functional approximations for OFDFT simulations. Copyright © 2024, The Authors. All rights reserved.

关键词： Kinetic energy

Prediction of Room-Temperature Superconductivity in Quasi-atomic H2-Type Hydrides at High Pressure

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arXiv 2023年

作者： Jiang, Qiwen Duan, Defang Song, Hao Zhang, Zihan Huo, Zihao Jiang, Shuqing Cui, Tian Yao, Yansun Key Laboratory of Material Simulation Methods & Software Ministry of Education State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun130012 China Institute of High Pressure Physics School of Physical Science and Technology Ningbo University Ningbo315211 China Synergetic Extreme Condition User Facility College of Physics Jilin University Jilin Changchun130012 China Department of Physics and Engineering Physics University of Saskatchewan SaskatoonSKS7N 5E2 Canada

Achieving superconductivity at room temperature (RT) is a holy grail in physics. Recent discoveries on high-Tc superconductivity in binary hydrides H3S and LaH10 at high pressure have directed the search for RT superconductors to compress hydrides with conventional electron-phonon mechanisms. Here, we predict an exceptional family of superhydrides under high pressures, MH12 (M = Mg, Sc, Zr, Hf, Lu), all exhibiting RT superconductivity with calculated Tcs ranging from 313 to 398 K. In contrast to H3S and LaH10, the hydrogen sublattice in MH12 is arranged as quasi-atomic H2 units. This unique configuration is closely associated with high Tc, attributed to the high electronic density of states derived from H2 antibonding states at the Fermi level and the strong electron-phonon coupling related to the bending vibration of H2 and HM-H. Notably, MgH12 and ScH12 remain dynamically stable even at pressure below 100 GPa. Our findings offer crucial insights into achieving RT superconductivity and pave the way for innovative directions in experimental research. Copyright © 2023, The Authors. All rights reserved.

关键词： Hydrides

Engineering ferroelectricity in monoclinic hafnia

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arXiv 2023年

作者： Zhao, Hong Jian Fu, Yuhao Yu, Longju Wang, Yanchao Yang, Yurong Bellaiche, Laurent Ma, Yanming Key Laboratory of Material Simulation Methods and Software of Ministry of Education College of Physics Jilin University Changchun130012 China College of Physics Jilin University Changchun130012 China International Center of Future Science Jilin University Changchun130012 China State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun130012 China National Laboratory of Solid State Microstructures Jiangsu Key Laboratory of Artificial Functional Materials Department of Materials Science and Engineering Nanjing University Nanjing210093 China Physics Department Institute for Nanoscience and Engineering University of Arkansas FayettevilleAR72701 United States

Ferroelectricity in the complementary metal–oxide semiconductor (CMOS)-compatible hafnia (HfO2) is crucial for the fabrication of high-integration nonvolatile memory devices. However, the capture of ferroelectricity in HfO2 requires the stabilization of thermodynamically-metastable orthorhombic or rhombohedral phases, which entails the introduction of defects (e.g., dopants and vacancies) and pays the price of crystal imperfections, causing unpleasant wake-up and fatigue effects. Here, we report a theoretical strategy on the realization of robust ferroelectricity in HfO2-based ferroelectrics by designing a series of epitaxial (HfO2)1/(CeO2)1 superlattices. The advantages of the designated ferroelectric superlattices are defects free, and most importantly, on the base of the thermodynamically stable monoclinic phase of HfO2. Consequently, this allows the creation of superior ferroelectric properties with an electric polarization >25 µC/cm2 and an ultralow polarization-switching energy barrier at ∼2.5 meV/atom. Our work may open an entirely new route towards the fabrication of high-performance HfO2 based ferroelectric devices. Copyright © 2023, The Authors. All rights reserved.

关键词： Ferroelectricity

SolarDesign: An online photovoltaic device simulation and design platform

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arXiv 2024年

作者： Sha, Wei E.I. Wang, Xiaoyu Chen, Wenchao Fu, Yuhao Zhang, Lijun Tian, Liang Lin, Minshen Jiao, Shudi Xu, Ting Sun, Tiange Liu, Dongxue College of Information Science and Electronic Engineering Zhejiang University Hangzhou310027 China State Key Laboratory of Integrated Optoelectronics Key Laboratory of Automobile Materials of MOE Key Laboratory of Material Simulation Methods & Software of MOE School of Materials Science and Engineering Jilin University Changchun130012 China ZJU-UIUC Institute International Campus Zhejiang University Haining314400 China Key Laboratory of Superhard Materials College of Physics Jilin University Changchun130012 China College of Electrical Engineering Zhejiang University Hangzhou310027 China Science and Technology Research Institute China Three Gorges Corporation Beijing101199 China

SolarDesign (https://***/) is an online photovoltaic device simulation and design platform that provides engineering modeling analysis for crystalline silicon solar cells, as well as emerging high-efficiency solar cells such as organic, perovskite, and tandem cells. The platform offers user-updatable libraries of basic photovoltaic materials and devices, device-level multi-physics simulations involving optical-electrical-thermal interactions, and circuit-level compact model simulations based on detailed balance theory. Employing internationally advanced numerical methods, the platform accurately, rapidly, and efficiently solves optical absorption, electrical transport, and compact circuit models. It achieves multi-level photovoltaic simulation technology from "materials to devices to circuits" with fully independent intellectual property rights. Compared to commercial software, the platform achieves high accuracy and improves speed by more than an order of magnitude. Additionally, it can simulate unique electrical transport processes in emerging solar cells, such as quantum tunneling, exciton dissociation, and ion migration. © 2024, CC BY.

关键词： Photovoltaics

DPA-2:a large atomic model as a multitask learner

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npj Computational materials 2024年第1期10卷 185-199页

作者： Duo Zhang Xinzijian Liu Xiangyu Zhang Chengqian Zhang Chun Cai Hangrui Bi Yiming Du Xuejian Qin Anyang Peng Jiameng Huang Bowen Li Yifan Shan Jinzhe Zeng Yuzhi Zhang Siyuan Liu Yifan Li Junhan Chang Xinyan Wang Shuo Zhou Jianchuan Liu Xiaoshan Luo Zhenyu Wang Wanrun Jiang Jing Wu Yudi Yang Jiyuan Yang Manyi Yang Fu-Qiang Gong Linshuang Zhang Mengchao Shi Fu-Zhi Dai Darrin M.York Shi Liu Tong Zhu Zhicheng Zhong Jian Lv Jun Cheng Weile Jia Mohan Chen Guolin Ke Weinan E Linfeng Zhang Han Wang AI for Science Institute BeijingP.R.China DP Technology BeijingP.R.China Academy for Advanced Interdisciplinary Studies Peking UniversityBeijingP.R.China State Key Lab of Processors Institute of Computing TechnologyChinese Academy of SciencesBeijingP.R.China University of Chinese Academy of Sciences BeijingP.R.China HEDPS CAPTCollege of EngineeringPeking UniversityBeijingP.R.China Ningbo Institute of Materials Technology and Engineering Chinese Academy of SciencesNingboP.R.China CAS Key Laboratory of Magnetic Materials and Devices and Zhejiang Province Key Laboratory of Magnetic Materials and Application Technology Chinese Academy of SciencesNingboP.R.China School of Electronics Engineering and Computer Science Peking UniversityBeijingP.R.China Shanghai Engineering Research Center of Molecular Therapeutics&New Drug Development School of Chemistry and Molecular EngineeringEast China Normal UniversityShanghaiP.R.China Laboratory for Biomolecular Simulation Research Institute for Quantitative Biomedicine and Department of Chemistry and Chemical BiologyRutgers UniversityPiscatawayNJUSA Department of Chemistry Princeton UniversityPrincetonNJUSA College of Chemistry and Molecular Engineering Peking UniversityBeijingP.R.China Yuanpei College Peking UniversityBeijingP.R.China School of Electrical Engineering and Electronic Information Xihua UniversityChengduP.R.China State Key Laboratory of Superhard Materials College of PhysicsJilin UniversityChangchunP.R.China Key Laboratory of Material Simulation Methods&Software of Ministry of Education College of PhysicsJilin UniversityChangchunP.R.China International Center of Future Science Jilin UniversityChangchunP.R.China Key Laboratory for Quantum Materialsof Zhejiang Province Department of PhysicsSchool of ScienceWestlake UniversityHangzhouP.R.China Atomistic Simulations Italian Institute of TechnologyGenovaItaly State Key Laboratory of Physical Chemistry of Solid Surface iChEMCollege of Chemistry and Chemical EngineeringXiame

The rapid advancements in artificial intelligence(AI)are catalyzing transformative changes in atomic modeling,simulation,and ***-driven potential energy models havedemonstrated the capability to conduct large-scale,long-duration simulations with the accuracy of ab initio electronic structure ***,the model generation process remains a bottleneck for large-scale *** propose a shift towards a model-centric ecosystem,wherein a large atomic model(LAM),pretrained across multiple disciplines,can be efficiently fine-tuned and distilled for various downstream tasks,thereby establishing a new framework for molecular *** this study,we introduce the DPA-2 architecture as a prototype for ***-trained on a diverse array of chemical and materials systemsusing a multi-task approach,DPA-2demonstrates superior generalization capabilities across multiple downstream tasks compared to the traditional single-task pre-training and fine-tuning *** approach sets the stage for the development and broad application of LAMs in molecular and materials simulation research.

关键词： DPA establishing thereby

Theory of polarization-switchable electrical conductivity anisotropy in nonpolar semiconductors

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arXiv 2024年

作者： Zhao, Hong Jian Wang, Yanchao Bellaiche, Laurent Ma, Yanming Key Laboratory of Material Simulation Methods and Software Ministry of Education College of Physics Jilin University Changchun130012 China Key Laboratory of Physics and Technology for Advanced Batteries Ministry of Education College of Physics Jilin University Changchun130012 China International Center of Future Science Jilin University Changchun130012 China State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun130012 China Smart Functional Materials Center Physics Department Institute for Nanoscience and Engineering University of Arkansas FayettevilleAR72701 United States Department of Materials Science and Engineering Tel Aviv University Ramat Aviv Tel Aviv6997801 Israel

The anisotropic propagation of particles is a fundamental transport phenomenon in solid state physics. As for crystalline semiconductors, the anisotropic charge transport opens novel designing routes for electronic devices, where the electrical manipulation of anisotropic resistance provides essential guarantees. Motivated by the concept of anisotropic magnetoresistance, we develop an original theory on the electrically manipulatable anisotropic electroresistance. We show that when gaining electric polarization, nonpolar semiconductors can showcase anisotropic electrical conductivities between two perpendicular directions and the electrical conductivity anisotropy (ECA) is switchable by flipping the polarization. By symmetry analysis, we identify several point groups hosting the polarization-switchable ECA. These point groups simultaneously enable polarization-reversal induced conductivity change along specific directions, akin to the tunnelling electroresistance in ferroelectric tunnel junctions. First-principles-based conductivity calculations predict that AlP and NaSrP are two good materials having such exotic charge transport. Our theory can motivate the design of intriguing anisotropic electronic devices (e.g., anisotropic memristor and field effect transistor). Copyright © 2024, The Authors. All rights reserved.

关键词： Polarization

Application of Microbial BOD Sensors in Marine Monitoring

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Marine Science Bulletin 2001年第1期3卷 69-73页

作者：张悦王建龙李花子施汉昌竺建荣 tate Key Joint Laboratory of Environment Simulation and Pollution Control Department of Environmental Science and Engineering Tsinghua University Beijing 100084 tate Key Joint Laboratory of Environment Simulation and Pollution Control Department of Environmental Science and Engineering Tsinghua University Beijing 100084 strain of yeast which can endure high osmotic pressure is employed for the sensitive material of the microbial BOD sensor. Two immobilization methods are used i.e. calcium alginate gel beads and PVA gel beads. The results show that the PVA gel beads is better. The influences of osmosis and heavy metal ions on the yeast entrapped in the PVA gel beads are also studied in the experiment.

A strain of yeast, which can endure high osmotic pressure, is employed for the sensitive material of the microbial BOD sensor. Two immobilization methods are used, I.e. Calcium alginate gel be ads and PV A gel beads. The results show that the PVA gel beads is better. The influences of osmosis and heavy metal ions on the yeast entrapped in the PVA gel beads are also studied in the experiment.

关键词： Biochemical oxygen demand, microbial sensor, yeast, immobilized cells, marine pollution, monitoring