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First-principles study of structrural and corrected band properties of wurtzite Zn1-xCdxO and Zn1-xMgxO systems |
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| Authors: | Wang Zhi-Jun Li Shou-Chun Wang Lian-Yuan Liu Zhen |
| Affiliation: | National Laboratory of Superhard Materials,Jilin University, Changchun 130012, China;Physics Department, Jilin University, Changchun 130061, China;Department of Materials Science and Engineering, KyotoUniversity, Kyoto, 606-8501, Japan; Physics Department, Jilin University, Changchun 130061, China |
| Abstract: | A first-principles method based on density functional theory (DFT),a generalized gradient approximation (GGA), and a projector-augmentedwave (PAW) are used to study the structual and band properties ofwurtzite Zn1-xCdxO and Zn1-xMgxO (0leqqxleqq 1) ternary alloys. By taking into account all of thepossible structures, the band gaps of Zn1-xCdxO andZn1-xMgxO alloys are corrected and compared withexperimental data. |
| Keywords: | Zn1-xCdxO and Zn_{1- x}MgxO first-principles corrected band structure |
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