Half-metallic ferromagnetism in the zincblende TiTe

The first-principle calculations based on spin-polarized density functional theory were performed to investigate the structural, electronic and magnetic properties of TiTe compound. The results showed that the ground state phase of TiTe is a non-magnetic NiAs structure and the zincblende (ZB) TiTe structure becomes stable at −5.2 GPa. It was predicted that the ZB structure is a half-metal ferromagnet with a magnetic moment of 2μB per formula unit for the equilibrium lattice parameter. The minority- spin and spin-flip gaps were calculated equal to 2.84 eV and 0.2 eV, respectively. In addition, the reasons for appearance of half-metallicity and magnetism in the ZB TiTe were discussed. It was noted that the half-metallicity characteristic exists within a wide range of lattice constant which makes the ZB TiTe an interesting material in the field of spintronics.

► The NM NiAs is the ground state of TiTe and FM ZB phase becomes stable at −5.2 Gpa. ► The ZB TiTe is a complete half-metal with minority spin gap about 2.84 eV. ► The half-metallic characteristic of ZB TiTe appears in 6.26 Å. ► The half-metallic nature of ZB TiTe exists within a wide range of lattice constant. ► The ZB TiTe may be epitaxially grown on CdTe substrate.