Half-metallic ferromagnetism of MnBi in the zinc-blende structure

The full-potential augmented plane wave plus local orbital method within density-functional theory is used to predict that MnBi in the zinc-blende structure is a true half-metallic ferromagnet with a magnetic moment of 4.000mB per formula unit. This contrasts with the zinc-blende phase of MnAs, which is only a nearly half-metallic ferromagnet. This half-metallic ferromagnetic behavior of zinc-blende MnBi is found to be robust against compressive volume changes of up to 15%, its stability being enhanced by the relativistic shift of the valence s state energy levels. Zinc-blende MnBi could possibly be grown epitaxially on the important binary semiconductors such as InSb or CdTe, although it remains to be seen whether epitaxially it retains its halfmetallic ferromagnetic state.