Abstract
Density functional theory calculations were performed to study the structural, electronic, and magnetic properties of hexagonal NiAs-type, cubic rock salt (RS)-type, and cubic zincblende (ZB)-type CrBi and VBi compounds, free (001) surfaces of ZB CrBi and VBi, and interface of ZB CrBi (001) and VBi (001) with InSb (001). Antiferromagnetic (AFM) NiAs structure was a ground-state structure of bulk CrBi and VBi. The ZB structure of CrBi and VBi was found to be ferromagnetic (FM) half-metals with total moments of 3 B and 2 μ B per formula unit, respectively. Calculated surface energies in the framework of ab initio atomistic thermodynamics indicated that the Bi-terminated (001) surfaces of CrBi and VBi have the lowest energy over the entire accessible region of chemical potentials with respect to Cr- and V-terminated (001) surfaces. Half-metallic (HM) characteristic was preserved at Cr (001) and V (001) terminations, while half-metallicity disappeared at Bi (001) terminations. Half-metallicity was also retained at CrBi/InSb (001) and VBi/InSb (001) interfaces, introducing ZB CrBi and ZB VBi as promising candidates for possible epitaxial growth on InSb semiconductor substrate in spintronic applications.
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