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| Motivated by growing zinc-blende half-metallic MnSb films for the first time by molecular beam epitaxy experimentally [Aldous et al., Phys. Rev. B 85, 060403(R) (2012)], using the first-principles approach based on density functional theory, we investigate the electronic structure and half-metallicity at the (001) and (111) interfaces of zinc-blende MnSb with semiconductor GaSb heterojunction. The calculated interfacial adhesion energies reveal that the (111)-Mn-Sb configuration is the most stable structure among the four studied configurations of MnSb/GaSb (001) and (111) interfaces, while the (001)-Sb-Ga configuration is the least favorable one. Moreover, the density of states projected on the interface atoms indicate that the four studied interfacial configurations exhibit robust or nearly half-metallicity, and the interface effects are not harmful for their half-metallicity, which makes zinc-blende MnSb a promising candidate for spin injection into semiconductor GaSb. |
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| Keywords:Half-metallicity; Interface; First-principles Calculations |
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