Preserving the half-metallicity at the interfaces of zinc-blende MnSb/GaSb heterojunction: A density functional theory study

Motivated by growing zinc-blende half-metallic MnSb films for the first time by molecular beam epitaxy experimentally Aldous et al., 2012, using the first-principles approach based on density functional theory, we investigate the electronic structure and half-metallicity at the (0 0 1) and (1 1 1) interfaces of zinc-blende MnSb with semiconductor GaSb heterojunction. Among the four studied configurations of MnSb/GaSb (0 0 1) and (1 1 1) interfaces, the (1 1 1)-Mn–Sb configuration is the most stable structure while the (0 0 1)-Sb–Ga configuration is the least favorable one. The MnSb slabs all stay to half-metallicity at the four interfacial configurations. Simultaneously, interfacial atoms Ga and Sb which from the nonmagnetic semiconductor GaSb slabs change to spin polarization, and show half-metallicity or nearly half-metallicity. Furthermore, the absolute values of magnetic moments of the interfacial atoms Mn and Sb in the half-metallic MnSb slabs decrease compared to the bulk values, while small moments are induced on the interfacial atoms Ga and Sb in the GaSb slabs.