First-principles calculations of the magnetic properties of YMn2 and its hydrides
نویسندگان
چکیده
Self-consistent, general potential, electronic structure calculations have been performed for the Laves phase compound YMn2 and its hydrides YMn2Hx (x = 0.5 and 1.0). The parent material, YMn2, is found to be an itinerant antiferromagnet with a magnetic moment of 2.6μB 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.
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