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 Zn1−xCoxO ternary magnetic alloys, in three phases namely zinc-blende, rocksalt wurtzite have been reported. The computations are spin-polarized. An inspection our electronic properties showed that alloy system interest exhibits a semiconducting character where nature gap depends on considered phase. analysis charge density suggests bonding has partially covalent ZnO which becomes weaker as far Co concentration increases. CoO is found to reach total 3 μB per cell zinc-blende 6