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.

第一性原理对 Zn _1-x Co _x O 三元磁性合金的能带结构和磁化强度的所有电子密度泛函计算，三相即闪锌矿、岩盐和纤锌矿已被报道。计算是自旋极化的。对我们的电子特性的检查表明，感兴趣的合金系统表现出半导体特性，其中间隙的性质取决于所考虑的相。电子电荷密度的分析表明，ZnO 的键合具有部分共价特性，只要 Co 浓度增加，ZnO 就会变弱。发现 CoO对于闪锌矿和岩盐相，每个单元的总磁化强度为 3 μ _B，而 6 μ _B 纤锌矿相的每个单元格。