Lattice dynamics effects on the magnetocrystalline anisotropy energy: application to MnBi

Using a first-principles fully relativistic scheme based on ultrasoft pseudopotentials and density functional perturbation theory, we study the magnetocrystalline anisotropy free energy of the ferromagnetic binary compound MnBi. We find that differences in the phonon dispersions due to the different orientations of the magnetization (in plane and perpendicular to the plane) give a difference between the vibrational free energies of the high-temperature and low-temperature phases. This vibrational contribution to the magnetocrystalline anisotropy energy (MAE) constant, K-u, is non-negligible. When the energy contribution to the MAE is calculated by the PBEso1 exchange-correlation functional, the addition of the phonon contribution allows one to get a T = 0 K K-u and a spin-reorientation transition temperature in reasonable agreement with experiments.