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Density functional theory (DFT) calculations of the energy of magneticanisotropy for diluted ferromagnetic semiconductor GeMnTe were performed usingusing OpenMX package with fully relativistic pseudopotentials. The influence ofhole concentration and magnetic ion neighborhood on magnetic anisotropy energyis presented. Analysis of microscopic mechanism of magnetic anisotropy isprovided, in particular the role of spin-orbit coupling, spin polarization andspatial changes of electron density are discussed. The calculations are inaccordance with the experimental observation of perpendicular magneticanisotropy in rhombohedral GeMnTe (111) thin layers.

DFT calculations of magnetic anisotropy energy for GeMnTe ferromagnetic semiconductor