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First principles calculation of stable structure and adhesive strength of plated Ni/Fe(100) or Cu/Fe(100) interfaces Ryota NAKANISHI1, Koji SUEOKA1, Seiji SHIBA1, Makoto HINO2, Koji MURAKAMI2...; Abstract: A study the with first principles calculation of the interfaces of the Ni layer or Cu layer on the Fe(100......
Effects of Doping on Magnetic Properties of YCo5-xFex and YCo5-xAgx--First Principles Calculation Chen Zhigao1,Lu Yu1,Huang Zhigao1,Wu Qingyun1,Zhong Kehua1,Xu Guigui1 (1.Department of Physics...-magnetic element Ag are quite different. Key words:permanent magnets; magnetic properties; first principles calculation; rare earths; [全文内容正在添加中] ......
First principles calculation on electronic structure, chemical bonding, elastic and optical properties of novel tungsten triborideWANG Yi-fu(王一夫)1, XIA Qing-lin(夏庆林)2, YU Yan(余燕)2(1. Key Laboratory... and 14.5-15.5 eV.Key words:hP24-WB3; first principles calculation; electronic structure; chemical bonding, elastic properties; optical properties......
First principles study on electronic structure and optical properties of novel Na-hP4 high pressure phase SHI Yi-min(施毅敏)1, YE Shao-long(叶绍龙)2 1. Department of Basic Teaching, Hunan... at different pressures. Key words: first principles; novel Na-hP4 phase; high pressure phase; density functional theory; electronic structure; optical properties 1 Introduction At ambient conditions......
Lattice dynamics of FeMnP0.5Si0.5 compound from first principles calculationB.Wurentuya1,2,Shuang Ma2,B.Narsu2,O.Tegus2,Zhidong Zhang11. Shenyang National Laboratory for Materials Science, Institute... functional properties. Here, we present a first principles study on the lattice dynamics of the MnFeP0.5Si0.5 compound. The phonon spectra are obtained by Density Functional Theory(DFT) calculations......
Electronic structure and properties of LaNi5 compound from first principlesWU Yeqiong and YAN Mufu School of Materials Science and Engineering,Harbin Institute of Technology,Harbin 150001,China摘 要:The energy,electronic structure,and magnetic and mechanical properties of LaNi5 compound have been studied by the first-principles method based on the density......
First-principles calculations of lattice stability of technetium and rhenium TAO Hui-jin(陶辉锦)1, 2, 3, CHEN Wei-min(陈伟民)1, 2, ZHOU Wen(周 文)4, WANG He-nan(王赫男)1, 2 1. School of Materials... calculated with the GGA+PBE function, ultra-soft pseudo-potential and plane wave method in first-principles. The results were compared with those of projector augmented wave(PAW) method in first-principles......
First-principles investigation on structural and electrochemical properties of NaCoO2 for rechargeable Na-ion batteriesSU Jing-cang(粟劲苍)1, ZHOU Guang(周广)1, 2, PEI Yong(裴勇)1, YANG Zhen-hua(杨振华)3... capacity and good cyclability. the structural and electrochemical properties of NaxCoO2 during sodium ion insertion/extraction process are studied based on first principles calculations......
First Principles Study of Structural Stability and Magnetic Property of Non-equilibrium Co–Mo AlloysShunning Li,Baixin Liu,Jianbo LiuKey Laboratory of Advanced Materials (MOE), School of Materials Science and Engineering, Tsinghua University摘 要:First principles calculations are carried out to investigate the structural stability of several non......
Pressure Effect on Elastic and Lattice Dynamic Properties of Beryllium Selenide from First Principles罗雰1,GUO Zhicheng1,CAI Lingcang21. Laboratory for Extreme Conditions Matter Properties,Southwest..." name="ChDivSummary">The lattice dynamic, elastic, and thermodynamic properties of Be Se were investigated with first principles calculations. The phase transition pressure from the zinc blende(B3......