Electronic Structure and Related Band Parameters of Hexagonal Wurtzite Zn1−xMnxO Magnetic Semiconducting Alloys

The electronic band structure and related band parameters such as, lattice parameters, energy band gaps, density of states and magnetic moment of Zn 1− x Mn x O ternary system in the hypothetical hexagonal wurtzite structure have been investigated. The calculations are performed using a full-potential linearized augmented plane wave method based on density functional theory in the generalized gradient approximation of Perdew-Burke-Ernzerhof. The evolution of the features of interest with increasing the Mn doping concentration from 0 to 1 in the ZnO structure has been examined and discussed. Our findings show that the behaviour of all studied band parameters with respect to the alloy composition x is consistent with those reported experimentally in the literature. The present study may be useful for spintronics applications.