Half-Metallicity at the Zincblende VSb(001) Surfaces

The structural, electronic and magnetic properties of VSb in zincblende and NiAs phases and VSb(OOl) film surfaces within the framework of the density functional theory using the FPLAPW+lo approach. For this investigation we used the Wien2K code. The NiAs structure is more stable than the ZB phase, ZB VSb is found to a half-metallic ferromagnetic. By the -8.27 (GPa) pressure the ZB phase translate to the NiAs phase. The V-terminated surfaces retain the half-metallic character, while the half-metallicity is destroyed for Sb-terminated surfaces due to surface states, which originate from p electrons. The phase diagram obtained through the ab-initio atomistic thermodynamics shows that the formation energy of ZB VSb is about 0.1Ryd. At both Sb and V ideal termination keep 100% Fermi level spin polarization, while the minority p surface states substantially reduce tha half-metallic gap of the stable Sb surface termination.