First-principles study on the structural, electronic and magnetic properties of the Ti2VZ (Z = Si, Ge, Sn) full-Heusler compounds

• Structural properties of Ti2VZ (Z = Si, Ge, Sn) have been achieved by ab initio.
• The calculations proved Ti2VSi and Ti2VGe to be half-metallic compounds.
• The total magnetic moments of Ti2VSi and Ti2VGe followed the SP rule Mt = Zt − 18.
• Their magnetic and half-metallic properties changed with lattice distortion.

In the present work, we have investigated the structural, electronic and magnetic properties of Ti2VZ (Z = Si, Ge, Sn) alloys with Hg2CuTi-type structure in the framework of density functional theory with generalized gradient approximation (GGA). The calculated results show that Ti2VSi and Ti2VGe alloys belong to half-metallic compounds with a perfect 100% spin polarization at the Fermi level while Ti2VSn alloy is just a conventional ferrimagnetism compound. And the total magnetic moment of Ti2VSi and Ti2VGe obey the Slater–Pauling (SP) rule. In a moderate variation range of lattice distortion, Ti2VSi and Ti2VGe remain half-metallicity. We expect that our calculated results may trigger Ti2VZ (Z = Si, Ge, Sn) applying in the future spintronics field.