First-principles calculations on the electronic structure and optical properties of BaSi2

被引：11
|
作者：
Zhao FengJuan [1 ,2 ]
Xie Quan [1 ,2 ]
Chen Qian [1 ,2 ]
Yang ChuangHua [1 ,2 ]
机构：
[1] Guizhou Univ, Inst New Type Optoelect Mat & Technol, Guiyang 550025, Peoples R China
[2] Guizhou Univ, Coll Elect Sci & Informat Engn, Guiyang 550025, Peoples R China
来源：
SCIENCE IN CHINA SERIES G-PHYSICS MECHANICS & ASTRONOMY | 2009年 / 52卷 / 04期
基金：
高等学校博士学科点专项科研基金; 中国国家自然科学基金;
关键词：
BaSi2; electronic structure; optical properties; first-principles; SILICIDES; TRANSITION;
D O I：
10.1007/s11433-009-0086-1
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The electronic structure, densities of states and optical properties of the stable orthorhombic BaSi2 have been calculated using the first-principle density function theory and pseudopotential method. The results show that BaSi2 is an indirect semiconductor with the band gap of 1.086 eV, the valence bands of BaSi2 are mainly composed of Si 3p, 3s and Ba 5d, and the conduction bands are mainly composed of Ba 6s, 5d as well as Si 3p. The static dielectric function E > (1)(0) is 11.17, the reflectivity n (0) is 3.35, and the biggest peak of the absorption coefficient is 2.15x10(5) cm(-1).
引用
收藏
页码：580 / 586
页数：7
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