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First-Principles Calculations on Electronic Structure, Adhesion Strength, and Interfacial Stability of Mg(0001)/AlB_(2)(0001) Nucleation Interface: 《Acta Metallurgica Sinica(English Letters)》2024年第10期1752-1766,共15页Bo Li Yonghua Duan Mengnie Li Lishi Ma Shanju Zheng Mingjun Peng; supported by the Innovation Team Cultivation Project of Yunnan Province under Grant No.202005AE160016;the Key Research&Development Program of Yunnan Province under Grant No.202103AA080017.; In this work,Mg(0001)/AlB_(2)(0001)interfaces with various terminations and stacking orders were constructed,and the atomic and electronic structures and adhesion work(Wad)of the interface were investigated using the ...; 关键词：Mg AlB2 FIRST-PRINCIPLES INTERFACE Adhesion strength Surface energy

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

Effect of warpage on the electronic structure and optical properties of bilayer germanene: 《Journal of Semiconductors》2022年第12期39-45,共7页Qihang Xiong Weifu Cen Xingtong Wu Cong Chen; supported by the Science and Technology Foundation of Guizhou Province,China(Nos.1Y[2020]200,1Y[2020]205);the Youth Science and Technology Talents Growth Fund Program of the Ministry of Education Province,China(Nos.KY[2021]105,KY[2021]103).; The electronic structure and optical properties of bilayer germanene under different warpages are studied by the first-principles method of density functional theory.The effects of warpages on the electronic structure...; 关键词：bilayer germanene warpages electronic structure optical properties FIRST-PRINCIPLES

Alkali-metal(Li, Na, and K)-adsorbed MoSi_(2)N_(4) monolayer: an investigation of its outstanding electronic, optical, and photocatalytic properties被引量：1: 《Communications in Theoretical Physics》2022年第1期96-104,共9页Zhiyuan Sun Jing Xu Nsajigwa Mwankemwa Wenxing Yang Xianwen Wu Zao Yi Shanjun Chen Weibin Zhang; This research was supported by the National Natural Science Foundation of China(Grant No.11774054,12075036);the talents and high-level paper cultivation plan from the School of Optoelectronic Engineering,Yangtze University.; Single-layer MoSi_(2)N_(4),a high-quality two-dimensional material,has recently been fabricated by chemical vapor deposition.Motivated by this latest experimental work,herein,we apply first principles calculations to ...; 关键词：MoSi_(2)N_(4) FIRST-PRINCIPLES alkali metal adsorbed electronic structure optical properties photocatalysis

First-principles investigation on stability and electronic structure of Sc-dopedθ′/Al interface in Al−Cu alloys被引量：6: 《Transactions of Nonferrous Metals Society of China》2021年第11期3342-3355,共14页Dong-lan ZHANG Jiong WANG Yi KONG You ZOU Yong DU; the financia supports from the National Key Research and Development Program of China (No. 2019YFB2006500);the National Natura Science Foundation of China (Nos. 52171024 51771234, 51601228)。; The properties of Sc-dopedθ′(Al_(2)Cu)/Al interface in Al−Cu alloys were investigated by first-principles calculations.Sc-doped semi-coherent and coherentθ′(Al_(2)Cu)/Al interfaces(Sc doped in Al slab(S1 site),Sc ...; 关键词：Al−Cu alloys Sc-dopedθ′/Al interface interfacial bonding strength electronic structure

Effect of rare-earth doping on adsorption of carbon atom on ferrum surface and in ferrum subsurface:A first-principles study被引量：3: 《Journal of Rare Earths》2021年第9期1144-1150,共7页Yang Yang Xiang Zhou Faqing Pan Zuju Ma Rongjian Sa Jun Zheng Qimin Wang; Project supported by the Anhui Provincial Key Research and Development Program(202004h07020020,202004b11020011);National Natural Science Foundation of China(21771182)。; The adsorption of carbon atom on Fe surface and in Fe subsurface with and without rare earth(La and Ce)substitution in the surface layer and subsurface layer was studied by first-principles calculations.The carbon ato...; 关键词：CARBURIZING Rare earth FIRST-PRINCIPLES Adsorption energy Electronic structure

A novel two-dimensional SiO sheet with high-stability,strain tunable electronic structure,and excellent mechanical properties: 《Chinese Physics B》2021年第7期382-386,共5页Shijie Liu Hui Du; the National Natural Science Foundation of China(Grant Nos.12004102 and 11847094);the China Postdoctoral Science Foundation(Grant No.2020M670836);the Open Project of State Key Laboratory of Superhard Materials in Jilin University(Grant No.201703)。; Using the structure search of particle swarm optimization(PSO)algorithm combined with density functional theory(DFT),we conduct a systematic two-dimensional(2D)material research on the SiO and discover a P2 monolayer ...; 关键词：2D material SiO sheet first-principles method STRAIN

Electronic structure and optical properties of Ge-and F-doped α-Ga2O3:First-principles investigations被引量：2: 《Chinese Physics B》2020年第12期402-407,共6页Ti-Kang Shu Rui-Xia Miao San-Dong Guo Shao-Qing Wang Chen-He Zhao Xue-Lan Zhang; Project supported by the National Natural Science Foundation of China(Grant No.51302215);the Natural Science Basic Research Program of Shaanxi Province,China(Grant Nos.2018JQ6084 and 2019JQ-860).; The prospect ofα-Ga2O3 in optical and electrical devices application is fascinating.In order to obtain better performance,Ge and F elements with similar electronegativity and atomic size are selected as dopants.Based...; 关键词：DFT GGA+U calculation method α-Ga2O3 DOPING

The Influence of Alkaline Earth Elements on Electronic Properties ofα-Si3N4 via DFT Calculation: 《Journal of Wuhan University of Technology(Materials Science)》2020年第5期863-871,共9页ZHANG Jianwen HUANG Zhifeng YIN Ziqian LI Meijuan CHEN Fei SHEN Qiang; Funded by National Key Research and Development Program of China(No.2017YFB0310400);the National Natural Science Foundation of China(Nos.51872217,51932006,51972246 and 51521001);Fundamental Research Funds for the Central Universities in China;State Key Laboratory of Advanced Electromagnetic Engineering and Technology(Huazhong University of Science and Technology),the Joint Fund(No.6141A02022255);the Major Program of the Specialized Technological Innovation of HuBei Province,China(No.2019AFA176);the“111”Project(No.B13035)。; We used density functional theory(DFT)calculations to study the influence of alkali earth metal element(AE)doping on the crystal structure and electronic band structure ofα-Si3N4.The diversity of atomic radii of alka...; 关键词：FIRST-PRINCIPLES density functional theory calculations alkaline earth elements dopedα-Si3N4 photoluminescence material crystal structure electronic structure

Effect of defects on the electronic structure of a PbI2/MoS2 van der Waals heterostructure: A first-principles study被引量：2: 《Science China(Physics,Mechanics & Astronomy)》2020年第3期64-69,共6页Wen He HuaWei Li HuiQiong Zhou HongKang Zhao Hui Wang XingHua Shi; National Natural Science Foundation of China(Grant No.11672079);the National Science Foundation of Beijing(Grant No.2184130)。; PbI2/MoS2,as a typical van der Waals(vdW)heterostructure,has attracted intensive attention owing to its remarkable electronic and optoelectronic properties.In this work,the effect of defects on the electronic structur...; 关键词：defect engineering electronic structures PbI2/MoS2 VAN der WAALS HETEROSTRUCTURE FIRST-PRINCIPLES study

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