The First Principle Calculation of Electronic Structure and Optical Properties of CdGeAs2

被引：0

作者：

吕维强 ^{[1
]}

杨春晖 ^{[1
]}

孙亮 ^{[1
]}

朱崇强 ^{[1
]}

马天慧 ^{[1
]}

孙彧 ^{[1
]}

机构：

[1] Department of Applied Chemistry,Harbin Institute of Technology,Harbin 150001, China

来源：

Chinese Journal of Structural Chemistry | 2009年 / 05期

基金：

中国国家自然科学基金;

关键词：

CdGeAs2; the first principle method; electronic structure; optical property;

D O I：

10.14102/j.cnki.0254-5861.2009.05.004

中图分类号：

O611.3 [性质];

学科分类号：

070301 ; 081704 ;

摘要：

The electronic structure and optical properties of CdGeAs2 were calculated by the first principle method using ultra-soft pseudo-potential approach of the plane wave based upon density functional theory(DFT).Mulliken population analysis showed that atomic orbital hybridization occurs when forming chemical bonds.The relationship between inter-band transition and optical properties was analyzed to provide a theoretical basis for investigating or controlling CdGeAs2 crystal defects.

引用

页码：553 / 558

页数：6

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