Bulk and surface half-metallicity: Metastable zinc-blende TiSb

Motivated by the recent experimental fabrication of half-metallic MnSb and CrSb thin films with metastable zinc-blende structure [Aldous et al. Phys. Rev. B 85, 060403(R) (2012); Deng et al. J. Appl. Phys. 99, 093902 (2006)], we investigate the structural, electronic, and magnetic properties of TiSb in both ground-state NiAs and metastable zinc-blende phases by using the first-principles calculations. It is shown that the ground-state NiAs phase is metallic and nonmagnetic, but the metastable zinc-blende phase exhibits half-metallic ferromagnetism with a magnetic moment of 1.00 mu(B) per formula unit. We also reveal that the half-metallicity in bulk ZB TiSb is lost at the Sb-terminated (001) surface due to the appearance of surface states within the gap of the minority-spin channel, but the Ti-terminated (001) surface retains the bulk half-metallicity, which makes ZB TiSb a promising candidate for the possible epitaxial growth of half-metallic thin films or multilayers on semiconductor substrates for spintronic applications. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4739744]