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First-Principles Study on Hexagonal WO3 for HCHO Gas Sensing ApplicationBo-Lin Tang1,2,Guo-Hua Jiang1,2,3,Wen-Xing Chen1,2,3,Jun-Min Wan1,21. Department of Materials Engineering, Zhejiang Sci-Tech University2. Key Laboratory of Advanced Textile Materials and Manufacturing Technology (ATMT), Ministry of Education3. National Engineering Laboratory for Textile Fiber Materials and Processing......
First-principles Study on the Electronic Structure and Stability of Mo2-xCrxC汪向荣,闫牧夫School of Materials Science and Engineering,Harbin Institute of Technology摘 要:This paper deals with the electronic structure and stability of a series of carbides Mo2-xCrxC based on the pseudopotential plane-waves approach of density functional theory and using......
First-principles Theoretical Study on Band of Strained Wurtzite Nb-doped ZnO乔丽萍1,2,CHAI Changchun2,YANG Yintang2,YU Xinhai2,SHI Chunlei22. Key Lab of Wide Band-Gap Semiconductor Materials and Devices... materials have been investigated using fi rst-principles calculations based on density functional theory. Firstly, the band gap increases gradually with increasing Nb contents in unstrained Nb-doped Zn O......
First-principles Study of NiAl Alloyed with Rare Earth Element CeYou Wang, Junqi He, Mufu Yan, Chonggui Li, Liang Wang and Ye Zhou Department of Materials Science, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China摘 要:The structural, elastic, and electronic properties of NiAl alloyed with rare earth element......
First-principles study of electronic structure and optical properties of Er:Lu2O3Xian Zhang1,Honglei Zhao1,Sen Gao1,Qingfeng Zeng21. School of Advanced Materials and Nanotechnology,Xidian University2... using first-principle calculations under the framework of density functional theory.Based on the experimental and calculated results,the structure of Lu2 O3 was established.The calculated results show......
First-principles Study on Adsorption of Au Atom on Hydroxylated SiO2 Surface万淼1,2,洪汉烈21. School of Mathematics and Physics,China University of Geosciences2. Faculty of Earth Sciences,China University...) surface was studied using the first-principles calculations with general gradient approximation (GGA). The results of adsorption energies and density of electronic states (DOS) suggest that the hollow......
First-principles investigation of mechanical and electronic properties of LaAg5 Laves phase under pressure高恩强1,黄福祥1,陈志谦2,王兰兰1,张照超11. College of Materials Science & Engineering Chongqing University... properties of LaAg5 compound were investigated employing the first-principles method based on the density functional theory. The mechanical results demonstrated that bulk modulus, shear modulus and Young’s......
First-principles investigation of mechanical and electronic properties of LaAg5 Laves phase under pressure高恩强1,黄福祥1,陈志谦2,王兰兰1,张照超11. College of Materials Science & Engineering Chongqing University... properties of LaAg5 compound were investigated employing the first-principles method based on the density functional theory. The mechanical results demonstrated that bulk modulus, shear modulus and Young’s......
First-principles calculations and experimental studies of Sn-Zn alloys as negative electrode materials for lithium-ion batteriesRU Qiang,PENG Wei,ZHANG Zhiwen,HU Shejun,and LI Yanling Laboratory... characters and electrochemical properties of various phases in a Sn-Zn electrode,such as formation energy,plateau potential,specific capacity,as well as volume expansion,were calculated by the first......
Effect of Cr Doping on the Surface Characteristics of Ni Metal Studied with First-Principles CalculationXian-Feng Sun1,2,Hai-Tao Wang1,En-Hou Han11. CAS Key Laboratory of Nuclear Materials and Safety...="ChDivSummary">The influence of Cr doping on the surface characteristics of Ni metal, including the surface energy, work function,adsorption and dissociation, has been investigated by means of first......
