First-principles calculations on electronic structure and magnetism of β-Mn

Abstract In order to investigate the electronic and magnetic properties of β-Mn, we perform first-principles calculations employing the highly precise all-electron FLAPW method within GGA and LSDA for exchange-correlation potential. β-Mn is found to be energetically more stable in a FIM state, compared to a PM one. The calculated magnetic moments with GGA and LSDA were not quite different from each other, even though the GGA calculation results in a little bit higher absolute value for each Mn type; −0.36 μB (Mn I) and 1.34 μB (Mn II) with GGA; −0.21 μB (Mn I) and 1.23 μB (Mn II) with LSDA.