Electronic and Magnetic Properties of Co- and Mn-codoped ZnO by Density Functional Theory

Zinc oxide crystal containing intrinsic oxygen vacancy defect as well as codoped with Mn and Co impurities is studied using density functional theory (DFT) calculations. An intra-atomic interaction term for the strongly correlated d-electrons by an unrestricted Hartree–Fock approximation (DFT+U method) is introduced to more precisely describe the system under study. The electronic and magnetic properties are investigated and discussed in detail. In particular, it is found that relative defect positions might influence the outcome if the material exhibits or not the n-type electrical conductivity.