Simulation of the short-range order in disordered cubic titanium monoxide TiO1.0

Abstract

A model of the atomic structure with the short-range order in the vacancy distribution for the disordered cubic phase of titanium monoxide TiO1.0 has been proposed. The effect of the short-range order on the electronic structure and the stability of the compound has been studied by the supercell method within the DFT-GGA approximation with the use of pseudopotentials. It has been established that the appearance of the short-range order considerably decreases the total energy. The decrease in the energy is comparable with the energy gain during the ordering of the vacancies according to the type of monoclinic superstructure Ti5O5 to the long-range order parameter η = 0.7. It has been shown that the discrepancies between the theoretical and experimental electronic spectra of titanium monoxide can be explained by allowance for the short range order.