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First-principles study of the electronic structure of a superstoichiometric rare earth dihydride Gd H2.25Z.Ayat,A.Boukraa,B.Daoudi摘 要:We performed ab initio calculations of electronic structure and equilibrium properties for the rare earth superstoichiometric dihydride Gd H2.25(with the space group Pm-3m(No. 221)) using the full-potential linearized......
First-principles study of structure,mechanical and optical properties of La-and Sc-doped Y2O3Xian Zhang,Sen Gao,Wenhua Gui,Qingfeng Zeng摘 要:The electronic,mechanical and optical properties of La-and Sc-doped Y2O3 were investigated using firstprinciples calculations.Two doping sites of Sc and La in Y2O3 were modeled.The calculated values of the energy......
Elastic and Thermo-physical Properties of Stannite-type Cu2ZnSnS4 and Cu2ZnSnSe4 from First-principles CalculationsXiancong HE,Jinhong PI,Yuming DAI,Xiaoquan LIDepartment of Materials Science and Engineering, Nanjing Institute of Technology摘 要:Cu2ZnSnS4 (CZTS) and Cu2ZnSnSe4 (CZTSe) with optimum band gaps about 1.5 eV are important absorbers for solar......
First-principles Study on Infrared Absorptions of Transition Metal-doped ZnO with Oxygen VacancyYinhua YAO,Quanxi CAOSchool of Technical Physics,Xidian University摘 要:Using first-principle theory,the infrared absorptions of transition metal(Mn,Fe,Co,Ni)-doped ZnO were investigated.The results indicate that the absorptions of Mn-and Co-incorporated ZnO......
Electronic, Thermal Expanding, and Optical Absorption Properties of Transition Metal Dichalcogenides: A First-principles Study张会1,2,吴延斌11. Normal College, Shenyang University2. Beijing Computational... of total six transition metal dichalcogenides(TMDs) compounds with formula of MX2(M=Mo, W, Cr, X=S, Se). First, an indirect-direct band gap transition from bulk to singlelayer was declared for all......
Vibration Effects on the Structural Stability of Al-Ti Intermetallics by First-principles CalculationsHui Zhang and Shaoqing Wang Shenyang National Laboratory for Materials Science,Institute of Metal Research,Chinese Academy of Sciences,Shenyang 110016,China摘 要:The structural stability of the intermetallics AlTi3,Al2Ti,Al3Ti4 and Al3Ti in the Al-Ti......
First-Principles Study on the Stability and Electronic Properties of Bi-Doped Sr3Ti2O7Yanli Lu,Fang Liu,Xiang Li,Feng Gao,Zheng ChenState Key Laboratory of Solidification Processing,Northwestern Polytechnic University摘 要:The electronic and crystal structural properties of Bi-doped Sr3Ti2O7are studied using the first principles density functional theory......
A first-principles investigation on mechanical and metallic properties of titanium carbides under pressureXiaojing Sha,Namin Xiao,Yongjun Guan,Xiaosu YiMaterials Genome Center, Beijing Institute of Aeronautical Materials摘 要:The titanium carbides are potential candidates to achieve both high hardness and refractory property.We carried out a structural......
First-principles study of the electronic structure of a superstoichiometric rare earth dihydride Gd H2.25Z.Ayat,A.Boukraa,B.Daoudi摘 要:We performed ab initio calculations of electronic structure and equilibrium properties for the rare earth superstoichiometric dihydride Gd H2.25(with the space group Pm-3m(No. 221)) using the full-potential linearized......
First-principles study of structure,mechanical and optical properties of La-and Sc-doped Y2O3Xian Zhang,Sen Gao,Wenhua Gui,Qingfeng Zeng摘 要:The electronic,mechanical and optical properties of La-and Sc-doped Y2O3 were investigated using firstprinciples calculations.Two doping sites of Sc and La in Y2O3 were modeled.The calculated values of the energy......
