A first-principles study of magnetic properties of Zn0.94Mg0.01Mn0.05O

The structural and magnetic properties of Mg/Mn-doped ZnO were investigated by the first-principles study and Monte Carlo methods (MCs). Applying magnetic force theorem (MFT) and using Kohn-Sham orbitals in the GGA-PBE scheme, the exchange coupling parameters (J) were calculated to figure out the magnetic interactions between atomic sites. Mn-Mg volume clustered (C1) ferromagnetic (FM) state was preferred; herewith, the calculated magnetic moment of Mn was 4.19 B and Mg has the highest moment value when clustered with Mn ions. Nearest Mn ions interacted antiferromagnetic (AFM) despite the increasing distance lead them to be in FM. However, AFM/FM wasoriginated from the p-d hybridization, superexchange interaction and direct exchange between distant Mn ions. In addition, the Curie temperature (Tc) was calculated as 311K using averaged magnetization and magnetic susceptibility via MC.