First-principles study of structrural and corrected band properties of wurtzite Zn1-xCdxO and Zn1-xMgxO systems

• 来源期刊: 中国物理B（英文版）
• 关键词: Zn1-xCdxO and Zn1-xMgxO first-principles corrected band structure
• 年，卷（期）: 2009,（7）
• 页码范围: 2992-2997
• 页数: 6页
• 语种: 英文

摘要

A first-principles method based on density functional theory (DFT), a generalized gradient approximation (GGA),and a projector-augmented wave (PAW) are used to study the structuai and band properties of wurtzite Zn1-xCdxO and Zn1-xMgxO (0 ≤x ≤1) ternary alloys. By taking into account all of the possible structures, the band gaps of Zn1-xCdxO and Zn1-xMgxO alloys are corrected and compared with experimental data.