Electronic structure and linear optical properties of YAl3(BO3)4

被引：15
|
作者：
Wang, Yuhua [1 ]
Wang, Lingli
Li, Handong
机构：
[1] Lanzhou Univ, Sch Phys Sci & Technol, Dept Mat Sci, Lanzhou 730000, Peoples R China
[2] Chinese Res Inst Environm Sci, Beijing 100012, Peoples R China
来源：
JOURNAL OF APPLIED PHYSICS | 2007年 / 102卷 / 01期
基金：
高等学校博士学科点专项科研基金;
关键词：
D O I：
10.1063/1.2752109
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
The electronic structure and linear optical properties of YAl3(BO3)(4) (YAB) crystal are calculated by density functional method with the local-density approximation. An indirect band gap of 6.54 eV and a direct gap of 6.91 eV at M are obtained for YAB. The calculated total and partial densities of states indicate that the top valence band is constructed from O 2p, B 2s, and B 2p states and the low conduction band mostly consists of Y 4d and B 2p states. The calculated linear optical properties, such as refractive index and absorption spectrum, are in good agreement with experimental values.
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页数：5
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