Abstract
A theoretical study based on a first-principles band-structure calculation is carried out for the hypothetical wurtzite (WZ) MBi (M=V, Cr, Mn). The lattice parameters a and c are determined to be 0.4524nm∕0.7384nm, 0.4496nm∕0.7352nm, and 0.4508nm∕0.7367nm for WZ VBi, CrBi, and MnBi, respectively. The total energy difference between wurtzite structure and NiAs phases are 0.95, 1.01, and 0.99 eV for VBi, CrBi, MnBi, respectively. WZ VBi and CrBi are found to be true half-metallic ferromagnets (HMFs) with the considerably wide half-metallic gap of 0.505 and 0.493 eV, but WZ MnBi is not HMF.
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