ELECTRONIC BAND STRUCTURES AND MAGNETISM OF INTERMETALLIC MANGANESE COMPOUNDS MN4N, MN4C

Electronic band structures of intermetallic manganese compounds, Mn4N and Mn4C, having the cubic perovskite-type crystal structure are calculated for the nonmagnetic state by a self-consistent augmented-plane-wave (APW) method. The energy dispersion, the density of states and the Fermi surface are shown. The bonding nature between Mn atoms and N or C atoms is discussed by calculating bond orders. The band structure for the ferrimagnetic state of Mn4N is also calculated by the APW method. The calculated magnetic moments and the electronic specific heat coefficient in the ferrimagnetic state are compared with the observed results.