FIRST_PRINCIPLES

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Properties of Single-Layer Boron Sheets: First-Principle Study through MatCloud Platform
《Communications in Theoretical Physics》2017年第7期125-130,共6页Zong-Guo Wang Xiao-Yu Yang Shao-Jing Qin Chui-Lin Wang 
Supported by National Natural Science Foundation of China under Grant No.11547177
Electronic structures in two kinds of boron structures are investigated by the first-principle density func- tional theory （DFT） calculations. One structure is from theoretical prediction, and the other is from expe...
关键词：first principles Boron monolayer structure electronic properties MatCloud 
First Principles Investigation of Fluorine Based Strontium Series of Perovskites
《Communications in Theoretical Physics》2016年第11期571-578,共8页Nazia Erum Muhammad Azhar lqbal 
Density functional theory is used to explore structural, elastic, and mechanical properties of SrLiF3, SrNaF3, SrKF3 and SrRbF3 fluoroperovskite compounds by means of an ab-initio Full Potential-Linearized Augmented P...
关键词：density functional theory FLUOROPEROVSKITES mechanical properties elastic constants 
Calculation of Half-Metal, Debye and Curie Temperatures of Co_2 VAl Compound: First Principles Study被引量：1
《Communications in Theoretical Physics》2015年第5期641-647,共7页Arash Boochani Heidar Khosravi Jabbar Khodadadi Shahram Solaymani Masoud Majidiyan Sarmazdeh Rohollah Taghavi Mendi Sayed Mohammad Elahi 
Supported by the simulation of Nano Physics Lab center of Kermanshah Branch,Islamic Azad University
By FP-LAPW calculations, the structural, elastic, Debye and Curie temperatures, electronic and magnetic properties of Co2 VAl are investigated. The results indicate that Ferromagnetic （FM） phase is more stable than ...
关键词：exchange energy Debye temperature Curie temperature Co2VAl GGA＋U 
Electronic Structure Magnetic Properties and Optical Properties of Co-doped AIN from First Principles被引量：2
《Communications in Theoretical Physics》2011年第5期893-900,共8页赵龙 芦鹏飞 俞重远 郭晓涛 叶寒 袁桂芳 沈阅 刘玉敏 
Supported by the Fundamental Research Funds for the Central Universities under Grant Nos.BUPT2009RC0412 and 10979065;the National High Technology Research and Development Program of China under Grant No.2009AA03Z405;the National Natural Science Foundation of China under Grant Nos.60644004 and 10979065
The electronic structure, magnetic properties, and optical properties of Co-doped AIN are investigated based upon the Perdew-Burke-Ernzerhof form of generalized gradient approximation within the density functional the...
关键词：electronic structure magnetic properties optical properties Co-doped A1N first principles 
Electronic Structure and Magnetic Properties of Cu[C(CN)_3]_2 and Mn[C(CN)_3]_2 Based on First Principles
《Communications in Theoretical Physics》2010年第11期938-942,共5页黄海铭 罗时军 姚凯伦 
Supported by the National Natural Science Foundation of China under Grant No.10974048;the Excellent Middle Age and Youth People Science and Technology Creative Team Foundation of the Educational Department of the Hubei Province under Grant No.T200805
The electronic structure and the magnetic properties of the molecule-based ferromagnets Cu[C（CN）3]2 and Mn[C（CN）3]2 are studied according to first principles within density-functional theory （DFT） and the full p...
关键词：first principles magnetic properties half-metallic properties 
First-Principles Calculations of Atomic and Electronic Properties of Tl and In on Si(111)
《Communications in Theoretical Physics》2010年第9期545-550,共6页戴宪起 赵建华 孙永灿 危书义 卫国红 
Supported by National Natural Science Foundation of China under Grant No.60476047;Program for Science & Technology Innovation Talents in Universities of Henan Province under Grant No.2008HASTIT030
The atomic and electronic structures of T1 and In on Si（111） surfaces are investigated using the firstprinciples total energy calculations. Total energy optimizations show that the energetically favored structure is...
关键词：THALLIUM INDIUM silicon charge density adsorption first principles 
First Principles Study of Half Metallic Properties of VSb Surface and VSb/GaSb (001) Interface被引量：1
《Communications in Theoretical Physics》2010年第7期148-158,共11页A.Boochani M.R.Abolhasani M.Ghoranncviss M.Elahi 
The structural, electronic, and magnetic properties of VSb in zincblende, and NiAs phases, VSb （001） film surfaces and its interfaces with GaSh （001） have been investigated within the framework of the density func...
关键词：SPINTRONIC SURFACE interlace density lunctional theory 
First Principles Simulation of Molecular Oxygen Adsorption on SiC Nanotubes被引量：1
《Communications in Theoretical Physics》2010年第4期742-748,共7页M.D.Ganji B.Ahaz 
supported by the Azad University of Ghaemshahr
We study the binding of molecular oxygen to a （5, 0） single walled SiC nanotube, by means of density functional calculations. The center of a hexagon of silicon and carbon atoms in sites on SiCNT surfaces is the mos...
关键词：ADSORPTION oxygen molecule DFT SiCNTs CNTS sensors 
Physical Properties of Ⅲ-Antiminodes—a First Principles Study被引量：4
《Communications in Theoretical Physics》2009年第9期527-533,共7页Rashid Ahmed Fazal-e-Aleem S.Javad Hashemifar Haris Rashid H.Akbarzadeh 
A comprehensive first principles study of III-Antimonide binary compounds is hardly found in literature. We report a broad study of structural and electronic properties of boron antimonide （BSb）, aluminium antimoni...
关键词：III-antimonides DFT FPLAPW exchange correlation functional structural properties of solids band structure of crystalline solids 
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