Magnetic Properties of Co-(Os, Mn)Co-doped ZrO2 Within GGA and mBJ Approaches

Abstract

We used density function theory (DFT) with the generalized gradient approximation (GGA) and the modified Becke-Johnson (mBJ) of the exchange-correlation energy and potential to investigate the electronic structure and magnetic properties in cubic crystalline of Zr 14 TMCoO 32 when TM = Os and Mn The scientific problem that will be investigated in this paper is related to that behavior of crystal field splitting besides exchange splitting according to the used of (Co, TM)codoped ZrO 2 The calculated density of states (DOS) exhibits a band gap of pure ZrO 2 with mBJ potential closer to the experimental one. Moreover, the TM position has been chosen after checking many proposed supercell positions. In Zr 14 MnCoO 32 the system provides the hybridization between Os [5d] and Co [3d] but the total moment of that system within GGA is more important than mBJ due to the strong coupling between the Co and Os.