Magnetocrystalline anisotropy of pure magnetic semiconductors of MnGeP2 and MnGeAs2: A first-principles study

In this study, we use the all-electron full-potential linearized augmented plane wave method to investigate the magnetocrystalline anisotropies of pure magnetic MnGeP2 and MnGeAs2 semiconductors. Both MnGeP2 and MnGeAs2 have been calculated to be more stable in their antiferromagnetic (AFM) states than in their ferromagnetic (FM) states, with energy differences of about 230 and 190 meV/Mn, respectively. MnGeP2 and MnGeAs2 exhibit a positive EMCA (magnetization along the z axis) of +52.3 and +122.6 μeV/Mn in their AFM magnetic ground states with a negative EMCA (magnetization on the xy plane) of −71.1 and −177.8 μeV/Mn in their FM states. The EMCA behaviors are analyzed in terms of the electronic structure.