The First Principle Calculation of Electronic Structure and Optical Properties of CdGeAs_2 |
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Authors: | LV Wei-Qiang YANG Chun-Hui SUN Liang ZHU Chong-Qiang MA Tian-Hui SUN Yu |
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Institution: | Department of Applied Chemistry, Harbin Institute of Technology, Harbin 150001, China |
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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. |
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Keywords: | CdGeAs2 the first principle method electronic structure optical property |
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