节点文献
The First Principle Calculation of Electronic Structure and Optical Properties of CdGeAs2
【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.
【Abstract】 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.
【Key words】 CdGeAs2； the first principle method； electronic structure； optical property；
- 【文献出处】 结构化学 ,Chinese Journal of Structural Chemistry , 编辑部邮箱 ,2009年05期
- 【分类号】O611.3
- 【被引频次】3
- 【下载频次】161