First-principles study of structrural and corrected band properties of wurtzite Zn_1-xCd_xO and Zn_1-xMg_xO systems

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 structual and band properties of wurtzite Zn_1-xCd_xO and Zn_1-xMg_xO (0\leqq x\leqq 1) ternary alloys. By taking into account all of the possible structures, the band gaps of Zn_1-xCd_xO and Zn_1-xMg_xO alloys are corrected and compared with experimental data.