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• First-principle investigation on electronic structures andelastic properties of Al-doped MoSi₂

  来源： 《中南大学学报(英文版)2010年第5期》——刘小良 任意 徐慧 赵中伟

  J. Cent. South Univ. Technol. (2010) 17: 888-894 DOI: 10.1007/s11771-010-0572-7 First-principle investigation on electronic structures and elastic properties of Al-doped MoSi2 LIU Xiao-liang(刘小... with experiment shows that the present theory is reasonable. Key words: MoSi2; Al-doping; electronic structures; elastic properties; first-principle 1 Introduction MoSi2 has many excellent properties......

• First-principle study of electronic structure and optical properties of Au-doped VO₂

  来源： 《中南大学学报(英文版)2017年第2期》——赵翠华 黄德伟 陈建华 李玉琼 李伟洲

  structures and optical properties of pure VO2 and Au-doped VO2 were studied using the first-principle calculations, including energy gap, density of states, Mulliken population, dielectric function...J. Cent. South Univ. (2017) 24: 270-275 DOI: 10.1007/s11171-017-3427-2 First-principle study of electronic structure and optical properties of Au-doped VO2 HUANG De-wei(黄德伟)1, ZHAO Cui-hua(赵翠华)1......

• Microstructure and mechanical properties of CoCrNi-Mo medium entropy alloys:Experiments and first-principle calculations

  来源： 《JOURNAL OF MATERIALS SCIENCE TECHNOLOG2021年第3期》——Ruobin Chang Wei Fang Jiaohui Yan Haoyang Yu Xi Bai Jia Li Shiying Wang Shijian Zheng Fuxing Yin

  Microstructure and mechanical properties of CoCrNi-Mo medium entropy alloys:Experiments and first-principle calculationsRuobin Chang1,2,Wei Fang1,2,Jiaohui Yan2,Haoyang Yu2,Xi Bai2,Jia Li3,Shiying...="ChDivSummary" name="ChDivSummary">The effect of Mo additions on the microstructures and mechanical properties of CoCrNi alloys was investigated,meanwhile,ab initio calculations are performed to quantitatively......

• First-Principle Calculations of the MgYA₄（A=Co and Ni）Phase with AuBe₅-Type Structure

  来源： 《Acta Metallurgica Sinica2015年第11期》——Na Wang Wei-Bing Zhang Bi-Yu Tang En-Jie He Mao-Lian Zhang

  First-Principle Calculations of the MgYA4(A=Co and Ni)Phase with AuBe5-Type StructureNa Wang1,Wei-Bing Zhang2,Bi-Yu Tang3,En-Jie He1,Mao-Lian Zhang11. College of Electrical and Electronic Engineering...:First-principles calculations have been performed to study the structural,mechanical and magnetic properties of the MgYCo4 and MgYNi4 phases in AuBe5-type......

• First-principle study on the physical properties of ultra-incompressible ReB2

  来源： 《Acta Metallurgica Sinica2009年第4期》——Chunlei WANG Qiuju SUN Benhai YU Xuanyu SONG

  First-principle study on the physical properties of ultra-incompressible ReB2 Chunlei WANG1,Qiuju SUN1,Benhai YU1,Xuanyu SONG1 (1.College of Physics and Electronic Engineering, Xinyang Normal...:Rhenium diboride; Density functional calculations; Bulk modu-lus; Coefficient of thermal expansion; [全文内容正在添加中] ......

• Adsorption and diffusion of oxygen on metal surfaces studied by first-principle study:A review

  来源： 《JOURNAL OF MATERIALS SCIENCE TECHNOLOG2021年第3期》——Hairui Xing Ping Hu Shilei Li Yegai Zuo Jiayu Han Xingjiang Hua Kuaishe Wang Fan Yang Pengfa Feng Tian Chang

  Adsorption and diffusion of oxygen on metal surfaces studied by first-principle study:A reviewHairui Xing1,2,Ping Hu1,2,Shilei Li1,2,Yegai Zuo1,Jiayu Han1,Xingjiang Hua1,Kuaishe Wang1,2,Fan..., Xi’an University of Architecture and Technology3. Jinduicheng Molybdenum Co., Ltd.4. Northwest Institute for Non-ferrous Metal Research摘 要:First-principle......

• First-principle study on the surface atomic relaxation properties of sphalerite

  来源： 《International Journal of Minerals Metallurgy and Materials2012年第9期》——Jian Liu ) , Shu-ming Wen ) , Yong-jun Xian ) , Shao-jun Bai ) , and Xiu-min Chen ) ) Faculty of Land Resource Engineering, Kunming University of Science and Technology, Kunming , China ) National Engineering Laboratory of Vacuum Metallurgy, Kunming University of Science and Technology, Kunming , China

  , China摘 要:The surface properties of sphalerite (ZnS) were theoretically investigated using first principle calculations based on the density functional theory...First-principle study on the surface atomic relaxation properties of sphaleriteJian Liu 1) , Shu-ming Wen 1) , Yong-jun Xian 1) , Shao-jun Bai 1) , and Xiu-min Chen 2) 1) Faculty of Land Resource......

• First-principle investigation on stability of Co-doped spinel λ-Mn4-xCo_xO₈

  来源： 《中南大学学报(英文版)2007年第2期》——黄可龙 陈春安 刘素琴 罗琼 刘志国

  ;       First-principle investigation on stability of Co-doped spinel λ-Mn4-xCoxO8 HUANG Ke-long(黄可龙)1, CHEN Chun-an(陈春安)1, LIU Su-qin(刘素琴)1, LUO Qiong(罗 琼)1, LIU..., Zhuzhou 412007, China)     Abstract: The mechanism of stability of Co-doped spinel λ-MnO2 that is referred to as spinel LixMn2O4 (x=0) was studied by using the first-principle......

• Crystal structure of Mg₃Pd from first-principles calculations

  来源： 《中国有色金属学报(英文版)2008年第2期》——邓永和 王桃芬 张卫兵 唐璧玉 曾小勤 丁文江

  Crystal structure of Mg3Pd from first-principles calculations DENG Yong-he(邓永和)1, WANG Tao-fen(王桃芬)1, ZHANG Wei-bing(张卫兵)1, TANG Bi-yu(唐璧玉)1, ZENG Xiao-qin(曾小勤)2, DING Wen-jiang(丁文江)2 1. Key... by first-principles calculations based on the density functional theory. The total energy, formation heat and cohesive energy of the two types of Mg3Pd were calculated to assess the stability......

• First principle study on the possibilities of magnetism in one-dimensional In and T1 atomic wires with the full-potential linearized augmented plane wave method

  来源： 《Acta Metallurgica Sinica2009年第2期》——Zhili ZHU Yu JIA Jinhua GU Xing HU

  First principle study on the possibilities of magnetism in one-dimensional In and T1 atomic wires with the full-potential linearized augmented plane wave method Zhili ZHU1,Yu JIA1,Jinhua GU1,Xing...; Atomic wire; First-principle study; [全文内容正在添加中] ......