The First Principle Calculation of Electronic Structure and Optical Properties of CdGeAS2

被引：0

作者：

Lv Wei-Qiang ^{[1
]}

Yang Chun-Hui ^{[1
]}

Sun Liang ^{[1
]}

Zhu Chong-Qiang ^{[1
]}

Ma Tian-Hui ^{[1
]}

Sun Yu ^{[1
]}

机构：

[1] Harbin Inst Technol, Dept Appl Chem, Harbin 150001, Peoples R China

来源：

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2009年 / 28卷 / 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; SEMICONDUCTORS; CRYSTALS;

D O I：

暂无

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The electronic structure and optical properties of CdGeAS(2) 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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