云南高校图书馆联盟文献共享服务平台- FIRST-PRINCIPLES

FIRST-PRINCIPLES_CALCULATIONS: 作品数：522被引量：529H指数：8; 导出分析报告; 相关作者：于荣刘子江胡建波孙小伟姜伟更多>>; 相关机构：清华大学中航工业北京航空材料研究院厦门大学沈阳工业大学更多>>; 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高等学校学科创新引智计划更多>>

Construction of twisted graphene–silicene heterostructures: 《Nano Research》2023年第5期7926-7930,共5页Guangyuan Han Huan Shan Lizhi Zhang Wenpeng Xu Zhao-Yan Gao Hui Guo Geng Li Hong-Jun Gao; the Ministry of Science and Technology of China(Nos.2019YFA0308500 and 2018YFA0305800);the National Natural Science Foundation of China(Nos.61888102,51991340,and 52072401);the Chinese Academy of Sciences Project for Young Scientists in Basic Research(No.YSBR-003).; Van der Waals stacking of two-dimensional crystals with rotation or mismatch in lattice constants gives rise to rich physical phenomena that are closely related to the strong correlations and band topology.Twisted gra...; 关键词：twisted heterobilayers GRAPHENE SILICENE scanning tunneling microscopy first-principles calculations

First-principles calculations of F-, Cl-, and N-related defects of amorphous SiO_(2) and their impacts on carrier trapping and proton release: 《Chinese Physics B》2021年第4期453-458,共6页Xin Gao Yunliang Yue Yang Liu Xu Zuo; Project supported by the Science Challenge Project(Grant No.TZ2016003-1-105);CAEP Microsystem and THz Science and Technology Foundation(Grant No.CAEPMT201501);the National Basic Research Program of China(Grant No.2011CB606405);Tianjin Natural Science Foundation,China(Grant No.20JCZDJC00750)。; The first-principles calculations based on density functional theory are performed to study F-,Cl-,and N-related defects of amorphous SiO_(2)(a-SiO_(2)) and their impacts on carrier trapping and proton release.The pos...; 关键词：first-principles calculation DOPING DEFECT PROTON

Ultra-high piezoelectric coefficients and strain-sensitive Curie temperature in hydrogen-bonded systems被引量：1: 《National Science Review》2021年第3期57-64,共8页Yangyang Ren Menghao Wu Jun-Ming Liu; supported by the National Natural Science Foundation of China(22073034 and 21573084);supported by the National Key Project for Basic Researches of China(2016YFA0300101)。; We propose a new approach to obtain ultra-high piezoelectric coefficients that can be infinitely large theoretically,where ferroelectrics with strain-sensitive Curie temperature are necessary.We show the first-princip...; 关键词：hydrogen-bonded ferroelectrics strain-sensitive Curie temperature ultra-high piezoelectric coefficient first-principles calculations Monte Carlo simulations

Possible quantum paraelectric state in Kitaev spin liquid candidate H3LiIr2O6: 《Science China(Physics,Mechanics & Astronomy)》2020年第11期109-114,共6页Shuai Wang Long Zhang Fa Wang; supported by the National Key Basic Research Program of China(Grant No.2014CB920902);the National Key Research and Development Program of China(Grant Nos.2017YFA0302904,and 2018YFA0305800);the National Natural Science Foundation of China(Grant No.11804337);the Strategic Priority Research Program of Chinese Academy of Sciences(Grant No.XDB28000000);the Beijing Municipal Science&Technology Commission(Grant No.Z181100004218001)。; A new quantum spin liquid(QSL)candidate material H3LiIr2O6 was synthesized recently and was found not to show any magnetic order or phase transition down to low temperatures.In this work,we study the quantum dynamics ...; 关键词：spin liquid Kitaev material quantum paraelectricity first-principles calculations

First-Principles Study of Ultrathin Molybdenum Sulfides Nanowires:Electronic and Catalytic Hydrogen Evolution Properties被引量：1: 《Chinese Journal of Chemical Physics》2019年第2期267-272,I0003,共7页Xiao-ting Li Yang-yang Wan Xiao-jun Wu; supported by the National Natural Science Foundation of China (No.21573204 and No.21421063);Ministry of Science and Technology of China (No.2016YFA0200602);Fundamental Research Funds for the Central Universities;National Program for Support of Top-notch Young Professional;Chinese Academy of Sciences Interdisciplinary Innovation Team,;Super Computer Center of University of Science and Technology of China;Chinese Academy of Sciences; Molybdenum sulfides nanomaterials, such as one-dimensional (1D) nanotubes, nanoribbons, and two-dimensional (2D) nanosheets, have attracted intensive research interests for their novel electronic, optical, and catalyt...; 关键词：First-principles calculations Molybdenum sulfide nanowires Hydrogen evolution reaction

Enhanced Oxygen Reduction on Graphene via Y5Si3 Electride Substrate:a First-Principles Study被引量：1: 《Chinese Journal of Chemical Physics》2018年第5期649-654,735,共7页Jing-jing Lin Hai-feng Lv Xiao-jun Wu; supported by the National Natural Science Foundation of China (No.21573204 and No.21421063);Ministry of Science and Technology of China (No.2016YFA0200602);Anhui Initiative in Quantum Information Technologies, Fundamental Research Funds for the Central Universities;National Program for Support of Top-notch Young Professional, Chinese Academy of Sciences Interdisciplinary Innovation Team;Super Computer Center of USTC supercomputing center and CAS supercomputing center; Manipulating the chemical reactivity of graphene toward oxygen reduced reduction(ORR)is of particular interest for both fundamental research and practical application in fuel cell.Deposing graphene on selected substra...; 关键词：First-principles calculations GRAPHENE Oxygen reduced reduction ELECTRIDES

Electronic properties of defects in Weyl semimetal tantalum arsenide: 《Chinese Physics B》2018年第9期462-468,共7页Yah-Long Fu Chang-Kai Li Zhao-Jun Zhang Hai-Bo Sang Wei Cheng Feng-Shou Zhang; Project supported by the National Natural Science Foundation of China(Grant Nos.11635003,11025524,and 11161130520);the National Basic Research Program of China(Grant No.2010CB832903);the European Commissions of 7th Framework Programme(FP7-PEOPLE-2010-IRSES)(Grant No.269131); The tantalum arsenide （TaAs） is a topological Weyl semimetal which is a class of materials of gapless with three- dimensional topological structure. In order to develop a comprehensive description of the topological...; 关键词：Weyl semimetal first-principles calculations band structures density of states

Structural evolutions and electronic properties of Au_nGd(n=6–15)small clusters:A first principles study: 《Chinese Physics B》2018年第8期229-234,共6页Han-Xing Zhang Chao-Hao Hu Dian-Hui Wang Yan Zhong Huai-Ying Zhou Guang-Hui Rao; Project supported by the National Basic Research Program of China(Grant No.2014CB643703);the National Natural Science Foundation of China(Grant Nos.11464008 and 51401060);the Natural Science Foundation of Guangxi Zhuang Autonomous Region,China(Grant Nos.2014GXNSFGA118001 and 2016GXNSFGA380001);the Guangxi Provincial Key Laboratory of Information Materials(Grant Nos.1210908-215-Z and 131022-Z); Structural, electronic, and magnetic properties of AunGd （n = 6-15） small clusters are investigated by using first principles spin polarized calculations and combining with the ab-initio evolutionary structure simul...; 关键词：AunGd clusters structural evolution first-principles calculations electronic structure MAGNETICPROPERTY

First-Principles Calculations of Electronic, Elastic and Thermal Properties of Magnesium Doped with Alloying Elements被引量：2: 《Journal of Wuhan University of Technology(Materials Science)》2018年第1期198-203,共6页杨晓敏赵宇宏 HOU Hua ZHENG Shuhua HAN Peide; Funded by the National Natural Science Foundation of China(Nos.51574206,51204147 and 51274175);International Cooperation Project Supported by Ministry of Science and Technology of China(No.2014DFA50320);International Cooperation Project Supported by Shanxi Province(Nos.2013081017,2012081013); First-principles calculations have been carried out to investigate the effects of alloying elements（Zn, Li, Y and Sc） on the electronic structure, elastic and thermal properties of Mg solid solution. The calculated ...; 关键词：magnesium alloys electronic structure elastic properties thermal properties FIRST-PRINCIPLES

Oxygen adatoms and vacancies on the (110) surface of CeO2: 《Science China(Technological Sciences)》2018年第1期135-139,共5页HUANG JingLu YU YunBo ZHU Jing YU Rong; supported by the National Natural Science Foundation of China(Grant Nos.51525102,51390475,51371102&21673277);National Basic Research Program of China(Grant No.2015CB654902); The behavior of oxygen on ceria surfaces is closely related with the applications of ceria as a catalyst and oxygen conductor in solid-oxide fuel cells. Here, the atomic configurations of oxygen adatoms and vacancies ...; 关键词：surface structure CERIA oxygen adatoms oxygen vacancies aberration-corrected TEM first-principles calculations

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