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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>>

Lu-H-N Phase Diagram from First-Principles Calculations被引量：1: 《Chinese Physics Letters》2023年第5期78-82,共5页谢帆恺芦腾龙喻泽王亚娴王宗国孟胜刘淼; Chinese Academy of Sciences(Grant Nos.CAS-WX2023SF0101 and XDB33020000);the National Key R&D Program of China(Grant Nos.2021YFA1400200 and 2021YFA0718700)。; Employing a comprehensive structure search and high-throughput first-principles calculation method on 1561 compounds,the present study reveals the phase diagram of Lu-H-N.In detail,the formation energy landscape of Lu...; 关键词：TERNARY system STRUCTURE

First-Principles Calculations about Elastic and Li^(+) Transport Properties of Lithium Superoxides under High Pressure and High Temperature: 《Chinese Physics Letters》2022年第2期47-52,共6页Yufeng Li Shichuan Sun Yu He Heping Li; supported by the Strategic Priority Research Program(B)of the Chinese Academy of Sciences(Grant No.XDB18010401);the National Natural Science Foundation of China(Grant Nos.42074104,41774101,and 11974112);the Youth Innovation Promotion Association of CAS(Grant No.2020394)。; Lithium superoxides,Li_(2)O_(3),LiO_(2),and LiO_(4),have been synthesized under high pressure.These materials have potential applications in energy storage devices.Here,we use first-principles calculations to investig...; 关键词：temperature ANISOTROPY LITHIUM

Negative Thermal Expansion of GaFe(CN)_6 and Effect of Na Insertion by First-Principles Calculations被引量：2: 《Chinese Physics Letters》2019年第6期37-40,共4页Meng Li Yuan Li Chun-Yan Wang Qiang Sun; Supported by the National Natural Science Foundation of China under Grant Nos 11874328 and 11372283; We study the negative thermal expansion(NTE) properties and effect of Na insertion on the NTE of the framework material GaFe(CN)_6 by first-principles calculations based on density functional theory within the quasi-h...; 关键词：NEGATIVE thermal expansion(NTE) NA INSERTION FIRST-PRINCIPLES CALCULATIONS

Mechanical Properties of Formamidinium Halide Perovskites FABX_3(FA=CH(NH_2)_2; B=Pb, Sn; X=Br, I) by First-Principles Calculations: 《Chinese Physics Letters》2019年第5期44-48,共5页Lei Guo Gang Tang Jiawang Hong; Supported by the National Natural Science Foundation of China under Grant No 11572040;the Thousand Young Talents Program of China;the Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund(second phase)under Grant No U1501501; The mechanical properties of formamidinium halide perovskites FABX_3(FA=CH(NH_2)_2; B=Pb, Sn; X=Br, I)are systematically investigated using first-principles calculations. Our results reveal that FABX_3 perovskites pos...; 关键词：FA=CH SN MECHANICAL Properties of Formamidinium HALIDE Perovskites FABX3 by First-Principles Calculations B FA CH

Predicted High Thermoelectric Performance of Quasi-Two-Dimensional Compound GeAs Using First-Principles Calculations: 《Chinese Physics Letters》2017年第11期80-83,共4页邹代峰余传斌李宇豪欧云; Supported by the National Key Research and Development Program of China under Grant No 2016YFA0201001;the National Natural Science Foundation of China under Grant No 11627801;the Education Bureau of Hunan Province of China under Grant No 16C0626; The electronic structure of binary quasi-two-dimensional GeAs is investigated using first-principles calculations, and it is found that the anisotropic structure of the layered compound GeAs brings about the anisotrop...; 关键词：As Predicted High Thermoelectric Performance of Quasi-Two-Dimensional Compound GeAs Using First-Principles Calculations SEEBECK

BiS_2-Layer Gives Giant Birefringence:First-Principles Calculations: 《Chinese Physics Letters》2016年第5期115-118,共4页王海; Birefringence attracts increasing attention due to its extensive applications in the imaging spectrometer, laser devices and optical components. Stimulated 5y the discovery of the giant birefringenee （GBF） in LaOBiS...; 关键词：GBF in of that is HAVE

First-Principles Calculations of the Quantum Size Effects on the Stability and Reactivity of Ultrathin Ru (0001) Films: 《Chinese Physics Letters》2015年第6期131-135,共5页武明义贾瑜孙强; We carry out first-principles calculations of Ru（0001） films up to 30 monolayers （MLs） to study the quantum size effect （Q, SE） of Ru films for two cases： the freestanding Ru films and Ru films on Pt（111） sub...; 关键词：First-Principles Calculations of the Quantum Size Effects on the Stability and Reactivity of Ultrathin Ru Pt FILMS

High-Pressure Phase Transitions of PbTe Using the First-Principles Calculations: 《Chinese Physics Letters》2015年第1期100-103,共4页李延春李工林传龙李晓东刘景; Supported by the National Natural Science Foundation of China under Grant No 11474280;the Chinese Academy of Sciences under Grant Nos KJCX2-SW-N20 and KJCX2-SW-N03; High-pressure structural phase transitions in PbTe are investigated by means of the first principles total energy calculations within the generalized gradient approximation （GOAl and local density approximation CLDA...; 关键词：GGA LDA High-Pressure Phase Transitions of PbTe Using the First-Principles Calculations

Ground States of Silicon-Multisubstituted Fullerene: First-Principles Calculations and Monte Carlo Simulations: 《Chinese Physics Letters》2013年第10期124-127,共4页FAN Bing-Bing SHI Chun-Yan ZHANG Rui JIA Yu; Supported by the National Natural Science Foundation of China under Grant Nos 50972132 and 51172213.; We present a systematical study on the possible stable structures of C_(60-x)Si_(x)(x=1–12)fullerenes using first-principles calculations combined with Monte-Carlo simulations.The initial fullerenes randomly substitu...; 关键词：SUBSTITUTED CALCULATIONS finally

The Structure and Elastic and Thermodynamic Properties of Cubic-NbH_(2) under High Pressures from First-Principles Calculations: 《Chinese Physics Letters》2013年第6期161-164,共4页LIU Xian-Kun TANG Bin; Supported by the Advance Research Fund of CAEP under Grant No 2010210.; NbH_(2) hydride is an important material in hydrogen storage materials.However,until now there have been no experimental and theoretical data on the elastic and thermodynamic properties.The structure and thermodynamic...; 关键词：thermodynamic DEBYE ELASTIC

FIRST-PRINCIPLES_CALCULATIONS