First Principles Study of Half Metallic Properties of VSb Surface and VSb/GaSb (001) Interface

The structural, electronic, and magnetic properties of VSb in zincblende, and NiAs phases, VSb (001) film surfaces and its interfaces with GaSb (001) have been investigated within the framework of the density functional theory using the FPLAPW+lo approach. The NiAs structure is more stable than the ZB phase, ZB VSb is found to a half-metallic ferromagnetic. 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 0.1 Ryd. The half-metallicity character is also preserved at VSb/GaSb (001) interface. The conduction band minimum (CBM) of VSb in the minority spin case lies about 0.47 eV above that of GaSb, suggesting that the majority spin can be injected into GaSb without being flipped to the conduction bands of the minority spin.