Specific Features of the Electronic Structure of Oxygen-Deficient Perovskites SrFe1 – xMoxO3 – y

Abstract

By using the VASP package, within the framework of the DFT approach, the properties of the ground state of the SrFe1 – xMoxO3 – y oxide with the perovskite structure are calculated for the various values of molybdenum content and oxygen nonstoichiometry. It is shown that the doping procedure as well as the procedure of varying the oxygen content give rise to changes in the charge stage of oxygen ions in the system, which is accompanied by a shift of the Fermi level with respect to the invariant band structure (rigid band model) and the transition to the semimetal conduction type.