Spin-polarized electronic band structures of the Fe4N–Co4N system

Abstract We have calculated spin-polarized electronic band structures of cubic antiperovskite metal nitrides (Fe4N, Fe3CoN, FeCo3N and Co4N) by the full-potential method with mixed basis augmented plane wave plus local orbitals. It was shown that FeCo3N has an energy gap of 0.2 eV at the Fermi level in the up-spin band and hence its half-metallic behavior is expected.