Simulation and calculation of the Mott phase transition and magnetroelectric performance of Magnli phase titanium suboxides

Abstract

The pure and Magnli phase titanium suboxides for both rutile and anatase supercell models of TiO1.9375 were structured by using first-principles plane-wave ultrasoft pseudopotential method based on the density functional theory; the geometry optimizations, the band structures, and density of states of these models were calculated. Results show that the volumes become greater for Magnli phase titanium suboxides in both rutile and anatase; meanwhile, the stability may reduce slightly, leading to a Mott transition. The nonmagnetic property of anatase titanium suboxides, and the magnetic property of rutile titanium suboxides, as wall as the conductive property of anatase titanium suboxides are higher than rutile titanium suboxides, in agreement with the experimental results.