Electronic structure and magnetization of Zn1-xCoxO ternary alloys with zinc-blende, rocksalt and wurtzite phases.

First-principles all electrons density-functional calculations for the band structure and magnetization of Zn_1−xCo_xO ternary magnetic alloys, in three phases namely zinc-blende, rocksalt and wurtzite have been reported. The computations are spin-polarized. An inspection of our electronic properties showed that the alloy system of interest exhibits a semiconducting character where the nature of the gap depends on the considered phase. An analysis of electronic charge density suggests that the bonding has a partially covalent character for ZnO which becomes weaker as far as the Co concentration increases. CoO is found to reach a total magnetization of 3 μ_B per cell for zinc-blende and rocksalt phases and 6 μ_B per cell for wurtzite phase. [ABSTRACT FROM AUTHOR]