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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......
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... than those of VO2. Key words: Au-VO2; electronic structure; optical property; First-principle 1 Introduction Vanadium dioxide is the most amazing technologically thermochromic material because......
; 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......
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 University, Xinyang 464000, China) Abstract:sistent with the famous Grfineisen''s law when the tem-perature is less than 1500 K. Our results agree well with the other experimental results. Key words......
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..., China摘 要:The surface properties of sphalerite (ZnS) were theoretically investigated using first principle calculations based on the density functional theory......
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......
够很好地吻合. 关键词:Ag/CuO复合材料；界面；稳定性；第一性原理 中图分类号:TM 201.4; TB 333 文献标识码: A First principle calculation of stabilities of Ag/CuO composites interfaces and ZHOU..., the results of first-principle calculation can be better suitable with those of experiments. Key words: Ag/CuO composites; interfaces; stability; first-principle ......
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] ......
First-principle investigation on mechanism of Ca ion activating flotation of spodumeneFu-Shun Yu,Yu-Hua Wang,Jin-Ming Wang,Zhen-Fu Xie,Lei ZhangSchool of Minerals Processing and Bioengineering, Central South University摘 要:Different hypotheses of the activation mechanisms of metallic ions for silicate minerals flotation were stated in this work......
Ignition-proof mechanism of magnesium alloy added with rare earth La from first-principle study张国英,罗志成,张辉,褚冉College of Physical Science and Technoloy,Shenyang Normal University摘 要:The surface segregation of La and its effect on the oxygen adsorption on a Mg(0001)surface for a coverageΘ=0.25 monolayer were performed by using first-principles......
