Investigation of electronic and half-metallic properties of Ti-doped BeTe using full potential approach

Abstract

We have investigated the electronic and half-metallic ferromagnetic properties of BexTi1-xTe (x=0.12 and 0.25) in zinc blend phase (ZB) using full-potential linearized augmented plane wave method based on density functional theory (DFT). It is observed that these compounds show half-metallic nature with 100% spin-polarization at fermi level (EF) and thus can be categorized as true half-metals. The indication of half-metallicity in the resultant compounds is mainly due to p-d hybridization of Te-p and Ti-d states. We have also calculated the half-metallic gap of 0.97 eV and 0.80 eV for Be0.88Ti0.12Te and Be0.75Ti0.25Te, respectively. The contribution towards total magnetic moment is generally attributed by Ti atom. Further, the negligible magnetic moment is also induced on non-magnetic atoms (Be and Te) The half-metallic behaviour is also confirmed by the integral value of total magnetic moment (2µB) for the both cases. With suitable magnetism and half metallicity, these compounds can acts as potential candidate for spintronics.