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A First-principles Study on the Adhesion Strength,Interfacial Stability,and Electronic Properties of Mg/Mg_(2)Y Interface: 《Acta Metallurgica Sinica(English Letters)》2024年第3期537-550,共14页Yunxuan Zhou Wenjun Tian Quan Dong Hailian Wang Jun Tan Xianhua Chen Kaihong Zheng Fusheng Pan; supported by the National Natural Science Foundation of China (No.52225101);the Central Universities of China (2021CDJQY-040);the Guangdong Major Project of Basic and Applied Basic Research (2020B0301030006);the Independent Research Project of State Key Laboratory of Mechanical Transmissions (SKLMT-ZZKT-2022Z01,SKLMT-ZZKT-2022M12);the Chongqing Special Project of Science and Technology Innovation of China (cstc2021yszx-jcyj0007).; The interfacial microstructures and configurations directly affect the comprehensive properties of the composites,but their interfacial adhesion mechanism is complicated to expound by experimental methods.In this work...; 关键词：Mg/Mg_(2)Y interface Interface stability Work of adhesion Electronic structure First-principles calculations

Pressure-induced phase transition and electronic structure evolution in layered semimetal HfTe_(2): 《Chinese Physics B》2023年第8期349-354,共6页张美光陈磊冯龙拓换换张云魏群李培芳; Project supported by the National Natural Science Foundation of China(Grant No.11964026);the Natural Science Basic Research Plan in Shaanxi Province of China(Grant Nos.2023-JC-YB-021,2022JM-035,and 2022JQ-008)。; Motivated by the recent experimental work,the pressure-induced structural transition of well-known two-dimensional(2D)1T-Hf Te_(2)was investigated up to 50 GPa through the advanced CALYPSO structure search technique c...; 关键词：transition metal dichalcogenides pressure-induced phase transition crystal structure electronic structure

Investigation of Electronic, Elastic and Dynamic Properties of AgNbO<sub>3</sub> and AgTaO<sub>3</sub> under Pressure: Ab Initio Calculation: 《World Journal of Condensed Matter Physics》2023年第2期57-77,共21页Sevket Simsek; Based on the density functional theory within the local density approximation (LDA), we studied the electronic, elastic, and dynamic properties of AgNbO₃ and AgTaO₃ compounds under pressure. The ...; 关键词：Electronic Structure Elastic Constants Born Effective Charges Dynamic Properties AgNbO₃ AgTaO₃

Modulate the electronic structure of Cu_(7)S_(4)nanosheet on TiO_(2)for enhanced photocatalytic hydrogen evolution被引量：3: 《Nano Research》2023年第4期4488-4493,共6页Wenqiang Liu Huiping Peng Leigang Li Mingmin Wang Hongbo Geng Xiaoqing Huang; supported by the National Key R&D Program of China(No.2020YFB1505802);the Ministry of Science and Technology(No.2017YFA0208200);the National Natural Science Foundation of China(Nos.22025108,U21A20327,and 22121001);the start-up fundings from Xiamen University.; TiO_(2)is a promising photocatalyst due to its high thermodynamic stability and non-toxicity.However,its applications have been still limited because of the high recombination rate of electron-hole pairs.Herein,we sho...; 关键词：Cu_(7)S_(4)nanosheet Cu^(2+) electronic structure regulation HETEROJUNCTION photocactalytic hydrogen evolution

First-principles Study of Electronic Structural and Mechanical Properties of Mg_(x)La(x=1,2,3)Compounds under Pressure: 《Journal of Wuhan University of Technology(Materials Science)》2023年第1期192-198,共7页李艳赵宇宏 YANG Xiaomin TIAN Jinzhong; National Natural Science Foundation of China(Nos.U1610123,51674226,51574207,51574206);Science and Technology Major Project of Shanxi Province(No.MC2016-06);International Science and Technology Cooperation Project of Shanxi Province(No.2015081041);Research Project Supported by Shanxi Scholarship Council of China(No.2016-Key 2);Transformation of Scientific and Technological Achievements Special Guide Project of Shanxi Province(No.201604D131029);China Postdoctoral Scien ce Foundation(No.2017M611202)。; The effects of pressure on structural,elastic and electronic properties of Mg_(x)La(x=1,2,3)compounds are investigated by using CASTEP program based on the density functional theory.The calculated equilibrium lattice ...; 关键词：Mg-La alloys elastic properties electronic structure FIRST-PRINCIPLES

Magnetic and electronic properties of two-dimensional metal-organic frameworks TM_(3)(C_(2)NH)_(12): 《Chinese Physics B》2021年第9期1-12,共12页Zhen Feng Yi Li Yaqiang Ma Yipeng An Xianqi Dai; Project supported by the National Natural Science Foundation of China(Grant Nos.62074053,61901161,21906041,and 11774079);the Natural Science Foundation of Henan Province,China(Grant Nos.202300410226,202300410237,and 202300410100);Henan Overseas Expertise Introduction Center for Discipline Innovation(Grant No.CXJD2019005);key scientific research projects of Colleges and universities in Henan Province,China(Grant Nos.21A480004,152102210306,192102310499,and 19B450001).; The ferromagnetism of two-dimensional(2D)materials has aroused great interest in recent years,which may play an important role in the next-generation magnetic devices.Herein,a series of 2D transition metal-organic fra...; 关键词：two-dimensional metal-organic frameworks electronic structure magnetic property strain engineering

The vacancy defects and oxygen atoms occupation effects on mechanical and electronic properties of Mo_(5)Si_(3) silicides被引量：1: 《Communications in Theoretical Physics》2021年第4期121-129,共9页Jiaying Chen Xudong Zhang Linmei Yang Feng Wang; supported by grants from the Province Nature Science Foundation of Liaoning Province(Grant No.2019JH/30100019)。; Improving brittle behavior and mechanical properties is still a big challenge for high-temperature structural materials.By means of first-principles calculations,in this paper,we systematically investigate the effect ...; 关键词：vacancy defects oxygen atoms occupation mechanical properties ductile behavior electronic structure

First-principles calculations of structural,elastic and electronic properties of(TaNb)0.67(HfZrTi)0.33 high-entropy alloy under high pressure被引量：6: 《International Journal of Minerals,Metallurgy and Materials》2020年第10期1405-1414,共10页Zhi-sheng Nong Hao-yu Wang Jing-chuan Zhu; the National Natural Science Foundation of China(No.51701128);the Scientific Research Project of Education Department of Liaoning Province,China(No.JYT19037).; To clarify the effect of pressure on a(TaNb)0.67(HfZrTi)0.33 alloy composed of a solid solution with a single body-centered-cubic crystal structure,we used first-principles calculations to theoretically investigate th...; 关键词：first-principles calculations elastic property electronic structure density of states high-entropy alloys high pressure

Electronic structure evolution accompanying heavy fermion formation in CeCu2Si2: 《Science China(Physics,Mechanics & Astronomy)》2020年第8期123-131,共9页XueBing Luo Yun Zhang QiuYun Chen Qin Liu LiZhu Luo ShiYong Tan XieGang Zhu XinChun Lai; supported by the National Natural Science Foundation of China(Grant No.11774320);the Dean Foundation of China Academy of Engineering Physics(Grant No.201501040)。; The cooper pairs in the heavy-fermion superconductor CeCu2Si2 are formed of heavy fermions.Therefore,the heavy fermions are fundamental to the emergence of unconventional superconductivity and associated non-Fermi-liq...; 关键词：CeCu2Si2 heavy-fermion formation temperature electronic structure DFT+DMFT

Structural,electronic,and magnetic properties of quaternary Heusler CrZrCoZ compounds:A first-principles study被引量：1: 《Chinese Physics B》2020年第7期464-473,共10页Xiao-Ping Wei Tie-Yi Cao Xiao-Wei Sun Qiang Gao Peifeng Gao Zhi-Lei Gao Xiao-Ma Tao; Project supported by the National Natural Science Foundation of China(Grant No.11864021);Foundation of A Hundred Youth Talents Training Program of Lanzhou Jiaotong University,China,the Key Talent Foundation of Gansu Province,China(Grant No.2020RCXM100);Excellent Research Team of Lanzhou Jiaotong University,China(Grant No.201803).; Using the first-principles calculations,we study the structural,electronic,and magnetic properties along with exchange interactions and Curie temperatures for CrZrCoZ(Z=Al,Ga,In,Tl,Si,Pb)quaternary Heusler alloys.The ...; 关键词：quaternary Heusler alloys electronic structure magnetic properties Curie temperature

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