Composition-driven Mott transition within SrTi 1−x V x O3

Abstract

The last few decades has seen the rapid growth of interest in the bulk perovskite-type transition metal oxides SrVO₃ and SrTiO₃. The electronic configuration of these perovskites differs by one electron associated to the transition metal species which gives rise to the drastically different electronic properties. Therefore, it is natural to look into how the electronic structure transitions between these bulk structures by using doping. Measurements of the substitutional doped SrTi 1−x V x O₃ shows an metal–insulator transition (MIT) as a function of doping. By using supercell density functional theory with dynamical mean field theory (DFT+DMFT), we show that the MIT is indeed the result of the combination of local electron correlation effects (Mott physics) within the t2g orbitals and the atomic site configuration of the transition metals which may indicate dependence on site disorder. SrTi 1−x V x O₃ may be an ideal candidate for benchmarking cutting-edge Mott–Anderson models of real systems. We show that applying an effective external perturbation on SrTi 1−x V x O₃ can switch the system between the insulating and metallic phase, meaning this is a bulk system with the potential use in Mott electronic devices.