A Half-Metallic Band Structure and Fe₂MnZ (Z=Al, Si, P)

Abstract

Band calculation results show that Heusler compounds Fe₂MnZ (Z=Al, Si, P) have a band gap near the Fermi energy for one spin direction. Except for Fe₂MnSi, the compounds does not have a half-metallic character because there is a slight density of states at the Fermi energy in the minority-spin state. An analysis of density of states indicates that there exists sufficiently strong d-d hybridization between metal atoms and weak p-d hybridization between Si and metal atoms. Due to this weakness, the replacement of Si by Al or P does not cause considerable change in the DOS structure. However, the weak hybridization defines the electronic character of the system.