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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

Study of the Electronic Structure and Optical Properties of Rare Earth Luminescent Materials: 《Journal of Materials Science and Chemical Engineering》2023年第10期8-18,共11页Chengxi Zhang; Rare earth luminescent materials have attracted significant attention due to their wide-ranging applications in the field of optoelectronics. This study aims to delve into the electronic structure and optical properti...; 关键词：Rare Earth Luminescent Materials Electronic Structure Optical Properties Luminescence Mechanism Prospects for Applications

Substituent Effects on the Photocatalytic Properties of a Symmetric Covalent Organic Framework: 《Chinese Journal of Chemical Physics》2022年第4期647-654,I0062-I0085,I0150,共33页Ting-Ting Liu Xin-Ping Wu Xue-Qing Gong; This work was supported by the National Key R&D Program of China(No.2018YFA0208602);the National Natural Science Foundation of China(No.21825301 and No.22003016);Shanghai Sailing Program(No.20YF1410000);Shanghai Municipal Science and Technology Major Project(No.2018SHZDZX03);Shanghai Science and Technology Committee(No.17520750100).; Symmetric covalent organic framework(COF)photocatalysts generally suffer from inefficient charge separation and short-lived photoexcited states.By performing density functional theory(DFT)and time-dependent density fu...; 关键词：Covalent organic framework PHOTOCATALYSIS Electronic structure Charge separation Density functional theory calculation

First principles study of the electronic structure and photovoltaic properties ofβ-CuGaO2 with MBJ+U approach: 《Journal of Semiconductors》2020年第10期21-24,共4页Guoping Luo Yingmei Bian Ruifeng Wu Guoxia Lai Xiangfu Xu Weiwei Zhang Xingyuan Chen; supported by the NSFC(Grant No.11547201);Natural Science Foundation of Guangdong Province,China(Grant No.2017A030307008);Natural Science Basic Research Program of Shaanxi(Program No.2019JQ-380);Natural Science Foundation of Guangdong Petrochemical University of Technology,China(Grant No.2017rc20)。; Based on the density functional theory,the energy band and electronic structure ofβ-CuGaO2 are calculated by the modified Becke-Johnson plus an on-site Coulomb U(MBJ+U)approach in this paper.The calculated results sh...; 关键词：first principles β-CuGaO2 electronic structure photovoltaic properties

First-principles study on the mechanics, optical, and phonon properties of carbon chains: 《Chinese Physics B》2018年第11期559-567,共9页Jin-Ping Li Song-He Meng Han-Tao Lu Takami Tohyama; Project supported by the National Natural Science Foundation of China(Grant No.11672087);the Strategic Programs for Innovative Research(SPIRE);the Computational Materials Science Initiative(CMSI);the Yukawa International Program for Quark-Hadron Sciences at YITP,Kyoto University,Japan; Besides graphite,diamond,graphene,carbon nanotubes,and fullerenes,there is another allotrope of carbon,carbyne,existing in the form of a one-dimensional chain of carbon atoms.It has been theoretically predicted that c...; 关键词：CARBYNE first-principles calculation electronic structure physical properties

Density functional theory analysis of electronic structure and optical properties of La-doped Cd_2SnO_4 transparent conducting oxide: 《Chinese Physics B》2018年第1期486-491,共6页汤梅尚家香张跃; The electronic structural, effective masses of carriers, and optical properties of pure and La-doped Cd2SnO4 are calculated by using the first-principles method based on the density functional theory. Using the GGA＋U...; 关键词：transparent conducting oxides electronic band structure first-principle calculations optical prop-erties

Stability, elastic anisotropy, and electronic properties of Ca2C3: 《Chinese Physics B》2017年第6期295-300,共6页张权魏群闫海燕朱轩民张军琴贾晓菲姚荣辉; supported by the National Natural Science Foundation of China(Grant Nos.11204007 and 61474089);the Natural Science Basic Research Plan in Shaanxi Province,China(Grant Nos.2016JM1026 and 2016JM1016);the Natural Science Foundation from Education Committee of Shaanxi Province,China(Grant Nos.16JK1049 and 16JK1016); The systematic investigations of the mechanical, elastic, and electronic properties, and stability of the newly synthesized monoclinic C2/m-Ca2C3 are performed, based on the first-principles calculations. Ca2C3 is fou...; 关键词：carbides first-principles calculations elastic properties electronic structure

Density-functional theory study on the electronic properties of laves phase superconductor CaIr2: 《Chinese Physics B》2017年第4期438-443,共6页张奕陶向明谭明秋; Project supported by the National Natural Science Foundation of China(Grant No.11274084); In this work we have used density-functional theory methods such as full-potential local orbital minimum basis（FPLO） and ELK-flapw to study the electronic structure of newly discovered Laves phase superconductor CaI...; 关键词：electronic structure optical properties density-functional calculation

First-principles study of structural, elastic, and electronic properties of CeB6 under pressure被引量：2: 《Frontiers of physics》2015年第6期117-126,共10页Mei Tang Lei Liu Yan Chenga Guang-Fu Ji; Acknowledgements The authors would likc to thank the support by the National Natural Science Foundation of China （Grant No. 11204192）. We also acknowledge the support for the computational resources by the State Key Laboratory of Polymer Materials Engineering of China in Sichuan University.; We performed a first-principles study of the electronic, elastic, and thermal properties of the rareearth hexaboride CeB6 using the local density approximation （LDA） in consideration of the effective onsite Coulomb ...; 关键词：CeB6 structural properties elastic properties thermal properties electronic structure

First principles study on d^0 half-metallic properties of full-Heusler compounds RbCaX_2(X=C,N,and O): 《Chinese Physics B》2015年第6期494-499,共6页高永春王啸天 Habib Rozale; Project supported by the Science Director Foundation Project of the National Natural Science Foundation of China(Grant No.11347179); A first-principles approach is employed to study the structural, electronic, and magnetic properties of RbCaX2 （X = C, N, and O） full-Heusler compounds. It is observed that RbCaN2 and RbCaO2 are new do half-metals w...; 关键词：d0 half-metallicity electronic structure full-Heusler compound

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