The half-metallic characteristics of the (001) surface of zinc-blende TiTe

In this paper, we employ the first-principles full-potential linearized augmented plane-wave method, which is based on the density functional theory to investigate the structural, electronic, and magnetic properties of the bulk and (001) surface of zinc-blende (ZB) TiTe. The bulk ZB TiTe is found to be a half-metallic ferromagnet at an equilibrium lattice constant of (6.41 Ǻ). At the similar equilibrium lattice constant, the half-metallicity verified in the bulk TiTe, it is maintained at both Ti(Te)-terminated (001) surfaces and subsurfaces. Furthermore, by calculating the atomic magnetic moment, we find that the magnetic moment increases at the surface, but decreases at the subsurface. In addition, we evaluate the surface stability and found that the Te-terminated (001) surface is energetically more stable than the Ti-terminated (001) surface.