The lower-valence coexisting ferrimagnetic Cr2VX (X = Ga, Si, Ge, Sb) Heusler compounds: A first-principles study

First-principles investigation of the Heusler compounds Cr2VX (X = Ga, Si, Ge, Sb) revealed that the Cr2VSb exhibits a half-metallic nature yet Cr2VSi and Cr2VGe show nearly half-metallic ferromagnetism. Their band structures show a striking difference between the majority and minority spin directions. The Cr–V covalence bonding strength increases in the Ga → Si → Sb direction, with the d–d and p–d gaps developing gradually. The V atom shows a larger moment, of around 2.0 μB, than previously reported values.