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Tuning 2D magnetism in Fe3+XGeTe2 films by element doping

National science Review 2022年第6期9卷 163-170页

作者： Shanshan Liu Zihan Li Ke Yang Enze Zhang Awadhesh Narayan Xiaoqian Zhang Jiayi Zhu Wenqing Liu Zhiming Liao Masaki Kudo Takaaki Toriyama Yunkun Yang Qiang Li Linfeng Ai Ce Huang Jiabao Sun Xiaojiao Guo Wenzhong Bao Qingsong Deng Yanhui Chen Lifeng Yin Jian Shen Xiaodong Han Syo Matsumura Jin Zou Yongbing Xu Xiaodong Xu Hua Wu Faxian Xiu State Key Laboratory of Surface Physics and Department of Physics Fudan University Institute for Nanoelectronic Devices and Quantum Computing Fudan University College of Science University of Shanghai for Science and Technology Laboratory for Computational Physical Sciences(MOE) Fudan University Solid State and Structural Chemistry Unit Indian Institute of Science School of Electronic Science and Engineering Nanjing University Department of Physics University of Washington Department of Electronic Engineering Royal Holloway University of London Materials Engineering The University of Queensland Beijing Key Laboratory of Microstructure and Property of Advanced Materials Institute of Microstructure and Property of Advanced Materials Beijing University of Technology The Ultramicroscopy Research Center Kyushu University State Key Laboratory of ASIC and System School of Microelectronics Fudan University Collaborative Innovation Center of Advanced Microstructures Department of Applied Quantum Physics and Nuclear Engineering Kyushu University Centre for Microscopy and Microanalysis The University of Queensland Shanghai Research Center for Quantum Sciences

Two-dimensional（2D） ferromagnetic materials have been discovered with tunable magnetism and orbital-driven nodal-line features. Controlling the 2D magnetism in exfoliated nanoflakes via electric/magnetic fields enables a boosted Curie temperature（TC） or phase transitions. One of the challenges, however, is the realization of high TC2D magnets that are tunable, robust and suitable for large scale fabrication. Here, we report molecular-beam epitaxy growth of wafer-scale Fe3+XGeTe2films with TCabove room temperature. By controlling the Fe composition in Fe3+XGeTe2, a continuously modulated TCin a broad range of 185–320 K has been achieved. This widely tunable TCis attributed to the doped interlayer Fe that provides a 40% enhancement around the optimal composition X = 2. We further fabricated magnetic tunneling junction device arrays that exhibit clear tunneling signals. Our results show an effective and reliable approach, i.e. element doping, to producing robust and tunable ferromagnetism beyond room temperature in a large-scale 2D Fe3+XGeTe2fashion.

关键词： 2D ferromagnetic material Fe3+XGeTe2 film element doping above room temperature TC tunability

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Viscosity in water from first-principles and deep-neural-network simulations

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npj computational Materials 2022年第1期8卷 1318-1327页

作者： Cesare Malosso Linfeng Zhang Roberto Car Stefano Baroni Davide Tisi SISSA—Scuola Internazionale Superiore di Studi Avanzati 34136TriesteItaly Program in Applied and Computational Mathematics Princeton UniversityPrincetonNJ08544USA DP Technology Beijing100080PR China Department of Chemistry Department of Physicsand Princeton Institute for the Science and Technology of MaterialsPrinceton UniversityPrincetonNJUSA CNR Istituto Officina dei Materiali SISSA Unit34136TriesteItaly

We report on an extensive study of the viscosity of liquid water at near-ambient conditions,performed within the Green-Kubo theory of linear response and equilibrium ab initio molecular dynamics(AIMD),based on density-functional theory(DFT).In order to cope with the long simulation times necessary to achieve an acceptable statistical accuracy,our ab initio approach is enhanced with deep-neural-network potentials(NNP).This approach is first validated against AIMD results,obtained by using the Perdew–Burke–Ernzerhof(PBE)exchange-correlation functional and paying careful attention to crucial,yet often overlooked,aspects of the statistical data ***,we train a second NNP to a dataset generated from the Strongly Constrained and Appropriately Normed(SCAN)*** the error resulting from the imperfect prediction of the melting line is offset by referring the simulated temperature to the theoretical melting one,our SCAN predictions of the shear viscosity of water are in very good agreement with experiments.

关键词： viscosity Strongly ambient

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Topological phase in the extended Haldane-Hubbard model with sublattice-dependent repulsion

arXiv

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arXiv 2024年

作者： Wang, Bao-Qing Shao, Can Tohyama, Takami Luo, Hong-Gang Lu, Hantao Key Laboratory of Quantum Theory and Applications of MoE Lanzhou Center for Theoretical Physics Key Laboratory of Theoretical Physics of Gansu Province Lanzhou University Lanzhou730000 China Department of Applied Physics Nanjing University of Science and Technology Nanjing210094 China Department of Applied Physics Tokyo University of Science Tokyo125-8585 Japan Beijing Computational Science Research Center Beijing100084 China

We study the ground-state phase diagram of the half-filled extended Haldane-Hubbard model on the honeycomb lattice with sublattice-dependent on-site repulsion (UA/B) using the exact diagonalization (ED) and mean-field (MF) methods. The resulting phase diagram shows that there is a topologically nontrivial phase with the Chern number C = 1, emerging via the development of the imbalance between UA and UB. In this phase, the antiferromagnetic correlations are observed in the ED calculation, in line with the finite antiferromagnetic order obtained by the MF method. The spontaneous symmetry breaking of SU(2) spin rotation in the phase is also identified in the MF level. Distinct from previous studies in which the exotic C = 1 phase relies on the interplay between sublattice-dependent potentials and electronic interactions, our paper presents an alternative way by solely tuning the on-site interactions. Copyright © 2024, The Authors. All rights reserved.

关键词： Hubbard model

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Molecular opacities of low-lying states of oxygen molecule

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Chinese physics B 2020年第2期29卷 206-212页

作者： Gui-Ying Liang Yi-Geng Peng Rui Li Yong Wu Jian-Guo Wang Institute of Applied Physics and Computational Mathematics Beijing 100088China HEDPS Center for Applied Physics and TechnologyPeking UniversityBeijing 100084China Department of Physics College of ScienceQiqihar UniversityQiqihar 161006China

The X^3Σg^-,A^'3△u,A^3Σ^u+,1^3Πg,and B^3Σu^-electronic states of oxygen molecule(O2)are calculated by the multiconfiguration self-consisted filed(MRCI)+Q method with the scalar relativistic correction and core-valence correlation *** obtained spectroscopic constants of the low-lying bound states are in excellent agreement with *** on the accurately calculated structure parameters,the opacities of the oxygen molecule at the temperatures of 1000 K,2000 K,2500 K,and 5000 K under a pressure of 100 atm(1 atm=1.01325×10^5 Pa)and the partition functions between 10 K and 10^4 K are *** is found that with the increase of temperature,the opacities for transitions in a long wavelength range are enlarged because of the larger population on excited electronic states at the higher temperatures.

关键词： oxygen molecule transition dipole moments opacities

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Ab Initio Study of Single-and Double-Electron Capture Processes in Collisions of He^(2+) Ions and Ne Atoms

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Chinese physics Letters 2021年第11期38卷 30-36页

作者： Xiao-Xia Wang Kun Wang Yi-Geng Peng Chun-Hua Liu Ling Liu Yong Wu Heinz-Peter Liebermann Robert JBuenker Yi-Zhi Qu College of Material Sciences and Optoelectronic Technology University of Chinese Academy of SciencesBeijing 100049China Institute of Environmental Science Shanxi UniversityTaiyuan 030006China Department of Applied Physics Nanjing University of Science and TechnologyNanjing 210094China School of Physics Southeast UniversityNanjing 210094China Data Center for High Energy Density Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Fachbereich C-Mathematik und Naturwissenschaften Bergische Universitat WuppertalD-42097 WuppertalGermany

The single-and double-electron capture(SEC, DEC) processes of He^(2+) ions colliding with Ne atoms are studied by utilizing the full quantum-mechanical molecular-orbital close-coupling method. Total and state-selective SEC and DEC cross sections are presented in the energy region of 2 eV/u to 20 keV/u. Results show that the dominant reaction channel is Ne^(+)(2s2p^(6) ^(2)S) + He^(+)(1s) in the considered energy region due to strong couplings with the initial state Ne(2s^(2)2p^(6)^(1)S) + He^(2+) around the internuclear distance of 4.6 a.u. In our calculations, the SEC cross sections decrease initially and then increase whereby, the minimum point is around 0.38 keV/u with the increase of collision energies. After considering the effects of the electron translation factor(ETF), the SEC cross sections are increased by 15%–25% nearby the energy region of keV/u and agree better with the available results. The DEC cross sections are smaller than those of SEC because of the larger energy gaps and no strong couplings with the initial state. Due to the Demkov-type couplings between DEC channel Ne^(2+)(2s^(2)2p^(4)^(1)S) + He(1s^(2)) and the dominating SEC channel Ne^(+)(2s2p^(6) ^(2)S) + He^(+)(1s), the DEC cross sections increase with increasing impact energies. Good consistency can also be found between the present DEC and the experimental measurements in the overlapping energy region.

关键词： SEC DEC Ab Initio Study of Single-and Double-Electron Capture Processes in Collisions of He Ions and Ne Atoms

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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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Tungsten Nitride (W5N6): An Ultraresilient 2D Semimetal

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Nano Letters 2024年第1期24卷 67-73页

作者： Chin, Hao-Ting Wang, Deng-Chi Gulo, Desman Perdamaian Yao, Yu-Chi Yeh, Hao-Chen Muthu, Jeyavelan Chen, Ding-Rui Kao, Tzu-Chun Kalbáč, Martin Lin, Ping-Hui Cheng, Cheng-Maw Hofmann, Mario Liang, Chi-Te Liu, Hsiang-Lin Chuang, Feng-Chuan Hsieh, Ya-Ping Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taipei10617 Taiwan International Graduate Program of Molecular Science and Technology National Taiwan University Taipei10617 Taiwan Institute of Atomic and Molecular Sciences Academia Sinica Taipei10617 Taiwan Department of Physics National Sun Yat-Sen University Kaohsiung80424 Taiwan Department of Physics National Taiwan Normal University Taipei11677 Taiwan Department of Physics National Taiwan University Taipei10617 Taiwan Institute of Physics Academia Sinica Taipei115201 Taiwan International Graduate Program of Nano Science and Technology National Taiwan University Taipei10617 Taiwan Graduate Institute of Applied Physics National Taiwan University Taipei10617 Taiwan J. Heyrovský Institute of Physical Chemistry Czech Academy of Sciences Dolejškova 2155/3 Prague182 23 Czech Republic Hsinchu300092 Taiwan Physics Division National Center for Theoretical Sciences Taipei10617 Taiwan Center for Theoretical and Computational Physics National Sun Yat-sen University Kaohsiung80424 Taiwan

Two-dimensional transition metal nitrides offer intriguing possibilities for achieving novel electronic and mechanical functionality owing to their distinctive and tunable bonding characteristics compared to other 2D materials. We demonstrate here the enabling effects of strong bonding on the morphology and functionality of 2D tungsten nitrides. The employed bottom-up synthesis experienced a unique substrate stabilization effect beyond van-der-Waals epitaxy that favored W5N6 over lower metal nitrides. Comprehensive structural and electronic characterization reveals that monolayer W5N6 can be synthesized at large scale and shows semimetallic behavior with an intriguing indirect band structure. Moreover, the material exhibits exceptional resilience against mechanical damage and chemical reactions. Leveraging these electronic properties and robustness, we demonstrate the application of W5N6 as atomic-scale dry etch stops that allow the integration of high-performance 2D materials contacts. These findings highlight the potential of 2D transition metal nitrides for realizing advanced electronic devices and functional interfaces. © 2023 American Chemical Society

关键词： Tungsten compounds

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Comment on “Stark shift and width of x-ray lines from highly charged ions in dense plasmas”

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Physical Review A 2022年第5期105卷 056801-056801页

作者： T. N. Chang Xiang Gao Department of Physics University of Southern California Los Angeles California 90089-0484 USA Institute of Applied Physics and Computational Mathematics Beijing 100088 China Beijing Computational Science Research Center Beijing 100193 China

We point out in this Comment a misleading remark made by Gu and Beiersdorfer [Phys. Rev. A 101, 032501 (2020)] that the Debye-Hückel (DH) model “performs rather poorly” compared with the ion sphere model is due to their questionable use of the Debye length by assuming the same mobility for the plasma electrons and ions. Actually, our recent works based on a judicious application of the DH approximation, which meets the spatial and temporal criteria, have led to good agreements with all the available line shift experimental measurements on α and β emission lines of He-like ions.

关键词： Electronic structure of atoms & molecules Stark effect

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Layer Coherence Origin of Intrinsic Planar Hall Effect in 2D Limit

arXiv

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arXiv 2024年

作者： Zheng, Huiyuan Zhai, Dawei Xiao, Cong Yao, Wang New Cornerstone Science Laboratory Department of Physics University of Hong Kong Hong Kong HKU-UCAS Joint Institute of Theoretical and Computational Physics Hong Kong Institute of Applied Physics and Materials Engineering University of Macau Taipa China

The intrinsic planar Hall effect has attracted intensive interest inspired by recent experiments. Existing theories of this effect require three dimensional orbital motion, or strong spin-orbit coupling of certain forms, which do not exist in van der Waals thin films. Here, we uncover a new origin of the planar Hall effect - as an intrinsic property of layer coherent electrons - that allows its presence even in bilayer and trilayer atomically thin limit. As examples, we show that the effect can be triggered by strain and interlayer sliding respectively in twisted bilayer graphene and trilayer transition metal dichalcogenides, where the effect features rich tunability and even stronger magnitude than those induced by topological nodal structures in bulk materials. The layer mechanism also provides a new route towards quantized Hall response upon a topological phase transition induced by in-plane magnetic field. These results unveil the unexplored potential of quantum layertronics and moiré flat band for planar Hall transport. Copyright © 2024, The Authors. All rights reserved.

关键词： Transition metals

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Intrinsic Dipole Hall effect in twisted MoTe2: magnetoelectricity and contact-free signatures of topological transitions

arXiv

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arXiv 2024年

作者： Fan, Feng-Ren Xiao, Cong Yao, Wang New Cornerstone Science Laboratory Department of Physics University of Hong Kong Hong Kong HKU-UCAS Joint Institute of Theoretical and Computational Physics Hong Kong Institute of Applied Physics and Materials Engineering University of Macau Taipa China

We discover an intrinsic dipole Hall effect in a variety of magnetic insulating states at integer fillings of twisted MoTe2 moiré superlattice, including topologically trivial and nontrivial ferro-, antiferro-, and ferri-magnetic configurations. The dipole Hall current, in linear response to in-plane electric field, generates an in-plane orbital magnetization M along the field, through which an AC field can drive magnetization oscillation up to THz range. Upon the continuous topological phase transitions from trivial to quantum anomalous Hall states in both ferromagnetic and antiferromagnetic configurations, the dipole Hall current and M have an abrupt sign change, enabling contact free detection of the transitions through the magnetic stray field. In configurations where the linear response is forbidden by symmetry, the dipole Hall current and M appear as a crossed nonlinear response to both in-plane and out-of-plane electric fields. These magnetoelectric phenomena showcase novel functionalities of insulators from the interplay between magnetism, topology and electrical polarization. Copyright © 2024, The Authors. All rights reserved.

关键词： Magnetization

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