First-principles calculations of the magnetic properties of and its hydrides

Abstract

Self-consistent, general potential, electronic structure calculations have been performed for the Laves phase compound and its hydrides (x = 0.5 and 1.0). The parent material, , is found to be an itinerant antiferromagnet with a magnetic moment of per Mn atom whereas for the hydrides an additional ferrimagnetic component appears. This is in good agreement with experiment. The dependence of the calculated atom-projected magnetic moments and hyperfine fields on the Mn - H interaction is analysed. We have also calculated the total energy for three different H positions and established that the lowest energy is found for the experimentally observed position.