Investigation of the electronic and magnetic properties of Mn doped ZnO using the FP-LAPW method

Abstract We report on the results of the structural, electronic and magnetic properties of ZnO (1 × 1 × 1), (1 × 2 × 2) in the zincblende (ZB) and rocksalt (RS) phases produced by doping Mn in ZnO structures, considering, for the magnetic interaction between the Mn atoms, both the near and far positions. These are evaluated using density functional theory (DFT). The band gaps of the ZnO semiconductor are calculated by the full potential linearized augmented plane wave (FP-LAPW) method with the local spin density approximation (LSDA) and the modified Becke–Johson (mBJ) potential. The results of the theoretical calculations are compared to the experimental values. The gaps of RS-ZnO are 0.735 LDA  eV and 2.688 LDA+ mBJ  eV. They are comparable to 2.45 eV; in the zincblende phase, the gaps are 0.694 LDA  eV and 2.946 LDA+ mBJ  eV compared to the 3.27 eV experimental value. Both the band gap and the total magnetic moment of Mn doped ZnO increased in the supercell 1 × 2 × 2 for the RS and ZB phases . Our analysis revealed that the mBJ potential is very efficient for the determination of the band gaps of ZnO semiconductors; it is clear that the mBJ potential gives good results for the treatment of the d-orbitals.