Ferromagnetism, half-metallicity and spin-polarised electronic structures characterisation insights in Ca_{1− x}Ti_xO

Abstract

International audienceIn this study, we have computed the structural, electronic and half-metallic ferromagnetic properties of Ca1−xTixO compounds at concentrations x = 0.125, 0.25, 0.5 and 0.75 by employing the first-principle approaches of density functional theory. The generalised gradient approximation of Wu and Cohen (GGA-WC) is used to calculate the structural parameters, whereas the electronic structures and magnetic properties are characterised by the accurate Tran–Blaha-modified Becke–Johnson potential (TB-mBJ). The lattice constant, bulk modulus and indirect gap of CaO are in good agreement with other theoretical and experimental results. The Ca0.25Ti0.75O at x = 0.75 has metallic ferromagnetic nature. The Ca0.875Ti0.125O, Ca0.75Ti0.25O and Ca0.50Ti0.50O compounds have total magnetic moments of 2 μB per Ti atom with a half-metallic character, a spin polarisation of 100% and a large half-metallic gap of 1.345 eV for x = 0.125. Therefore, the Ca1−xTixO material with a low concentration of Ti is a true half-metallic ferromagnet and seems to be a promising candidate for semiconductor spintronics