云南高校图书馆联盟文献共享服务平台- FIRST-PRINCIPLES

FIRST-PRINCIPLES: 作品数：568被引量：675H指数：10; 导出分析报告; 相关领域：理学更多>>; 相关作者：赵宇宏韩培德张莉李平邓胜华更多>>; 相关机构：中国科学技术大学中北大学太原理工大学苏州大学更多>>; 相关期刊：更多>>; 相关基金：国家自然科学基金国家重点基础研究发展计划中国博士后科学基金国家教育部博士点基金更多>>

Unveiling the role of high-order anharmonicity in thermal expansion: A first-principles perspective: 《Chinese Physics B》2025年第4期212-219,共8页Tianxu Zhang Kun Zhou Yingjian Li Chenhao Yi Muhammad Faizan Yuhao Fu Xinjiang Wang Lijun Zhang; Project supported by the National Natural Science Foundation of China(Grant No.62125402).; Thermal expansion is crucial for various industrial processes and is increasingly the focus of research endeavors aimed at improving material performance.However,it is the continuous advancements in first-principles c...; 关键词：high-order anharmonicity Grüneisen parameter thermal expansion first-principles calculations

First-principles insights into the high-pressure stability and electronic characteristics of molybdenum nitride: 《Chinese Physics B》2025年第3期142-150,共9页Tao Wang Ming-Hong Wen Xin-Xin Zhang Wei-Hua Wang Jia-Mei Liu Xu-Ying Wang Pei-Fang Li; Project supported by the National Natural Science Foundation of China(Grant No.11964026);the Natural Science Foundation of Inner Mongolia,China(Grant Nos.2019MS01010 and 2023LHMS01014);Higher Educational Scientific Research Projects of Inner Mongolia(Grant Nos.NJZZ19145 and NJZZ22470);the Educational Scientific Research Project of Liaoning Province(Grant No.LJKZ0452);the Doctoral Starting up Foundation of Inner Mongolia Minzu University of Science and Technology(Grant No.BSZ023);Inner Mongolia Autonomous Region Youth Capacity Improvement Project(Grant No.GXKY22157);Higher Physics Major Teaching Steering Committee of the Ministry of Education Project(Grant No.JZW-23-GT-21)。; Molybdenum nitride,renowned for its exceptional physical and chemical properties,has garnered extensive attention and research interest.In this study,we employed first-principles calculations and the CALYPSO structure...; 关键词：molybdenum nitride CALYPSO crystal structure high pressure

Structure and dynamical properties during solidification of liquid aluminum induced by cooling and compression: 《Chinese Physics B》2024年第7期476-481,共6页吴旻杨永琪王垚; Project supported by the National Natural Science Foundation of China(Grant No.51701180);the Foundation of the State Key Laboratory of Coal Conversion,China(Grant No.J22-23-103)。; The structural transformation from a liquid into a crystalline solid is an important subject in condensed matter physics and materials science. In the present study, first-principles molecular dynamics calculations ar...; 关键词：first-principles method molecular dynamics short-range order liquid aluminum

A first-principles study on remote van der Waals epitaxy through a graphene monolayer on semiconductor substrates: 《Chinese Physics B》2023年第6期466-475,共10页侯锐杨身园; Project supported by the National Key R&D Program of China (Grant No. 2019YFA0708202);the National Natural Science Foundation of China (Grant No. 12074369)。; To investigate the mechanism of remote epitaxy, where the overlayer can follow the same crystalline structure as the underlying semiconductor substrate through a thin two-dimensional interlayer, we systematically stud...; 关键词：interface ADSORPTION remote epitaxy FIRST-PRINCIPLES

Thermal transport properties of two-dimensional boron dichalcogenides from a first-principles and machine learning approach: 《Chinese Physics B》2023年第5期7-13,共7页邱占均胡晏箫李顶胡涛肖红冯春宝李登峰; Scientific and Technological Research of Chongqing Municipal Education Commission(Grant No.KJZD-K202100602);the funding of Institute for Advanced Sciences of Chongqing University of Posts and Telecommunications(Grant No.E011A2022326)。; The investigation of thermal transport is crucial to the thermal management of modern electronic devices.To obtain the thermal conductivity through solution of the Boltzmann transport equation,calculation of the anhar...; 关键词：boron dichalcogenides thermal conductivity machine learning interatomic potentials first-principles calculation

First-principles prediction of quantum anomalous Hall effect in two-dimensional Co2Te lattice: 《Chinese Physics B》2023年第2期411-416,共6页刘元硕孙浩胡春生仵允京张昌文; supported by the Taishan Scholar Program of Shandong Province, China (Grant No. ts20190939);the Independent Cultivation Program of Innovation Team of Jinan City (Grant No. 2021GXRC043);the National Natural Science Foundation of China (Grant No. 52173238)。; The quantum anomalous Hall effect(QAHE) has special quantum properties that are ideal for possible future spintronic devices. However, the experimental realization is rather challenging due to its low Curie temperatur...; 关键词：quantum anomalous Hall effect spin-polarizationm Chern insulator first-principles calculations

Pressure-induced novel structure with graphene-like boron-layer in titanium monoboride: 《Chinese Physics B》2022年第11期416-423,共8页Yuan-Yuan Jin Jin-Quan Zhang Shan Ling Yan-Qi Wang Song Li Fang-Guang Kuang Zhi-Yan Wu Chuan-Zhao Zhang; supported by the National Natural Science Foundation of China(Grant No.11804031);the Scientific Research Project of Education Department of Hubei Province,China(Grant No.Q20191301);Youth Science Foundation of Jiangxi Province,China(Grant No.20171BAB211009);Henan Province Key Research and Development and Promotion of Special Scientific and Technological Research Project(Grant No.222102320283)。; The recent discovery of the novel boron-framework in boron-rich metal borides with complex structures and intriguing features under high pressure has stimulated the search into the unique boron-network in the metal mo...; 关键词：transition-metal boride high pressure FIRST-PRINCIPLES phase transition

First-principles study on β-GeS monolayer as high performance electrode material for alkali metal ion batteries: 《Chinese Physics B》2022年第9期428-434,共7页Meiqian Wan Zhongyong Zhang Shangquan Zhao Naigen Zhou; Project supported by the the National Natural Science Foundation of China(Grant Nos.52062035 and 51861023);the Major Discipline Academic and Technical Leaders Training Program of Jiangxi Province,China(Grant No.20213BCJ22056).; Based on the density functional theory calculations,we have investigated the feasibility of two-dimensionalβ-GeS monolayer as high-performance anodes for alkali metal ion batteries.The results show that the electrica...; 关键词：β-GeS ANODE alkali metal ion batteries FIRST-PRINCIPLES

Alloying and magnetic disordering effects on phase stability of Co_(2)YGa(Y=Cr,V,and Ni)alloys:A first-principles study: 《Chinese Physics B》2022年第5期513-526,共14页Chun-Mei Li Shun-Jie Yang Jin-Ping Zhou; supported by the National Natural Science Foundation of China(Grant Nos.12174269,11674233and 51301176);the China Postdoctoral Science Foundation(Grant Nos.2013M530133 and 2014T70264);the Natural Science Foundation of Liaoning Province,China(Grant Nos.2019-MS-287 and L201602672)。; The alloying and magnetic disordering effects on site occupation,elastic property,and phase stability of Co_(2)Y Ga(Y=Cr,V,and Ni)shape memory alloys are systematically investigated using the first-principles exact mu...; 关键词：FIRST-PRINCIPLES martensitic transformation elastic modulus magnetic ordering shape memory alloys

Electronic and magnetic properties of single-layer and double-layer VX_(2)(X=Cl,Br)under biaxial stress: 《Chinese Physics B》2021年第10期534-540,共7页Xing Li Yanfeng Ge Jun Li Wenhui Wan Yong Liu; supported by the National Natural Science Foundation of China(Grant Nos.11904312 and 11904313);the Project of Hebei Educational Department,China(Grant Nos.ZD2018015 and QN2018012);the Natural Science Foundation of Hebei Province,China(Grant No.A2019203507).; First-principles calculations and Monte Carlo simulations reveal that single-layer and double-layer VX_(2)(X=Cl,Br)can be tuned from antiferromagnetic(AFM)semiconductors to ferromagnetic(FM)state when biaxial tensile ...; 关键词：FIRST-PRINCIPLES biaxial tensile stress phase transition magnetic properties

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