Computer Simulation of Oxygen Vacancy Formation in YFeO3 Perovskite

The pseudopotential method and density functional theory with Hubbard correction were used to study changes in the atomic and electronic structure of yttrium orthoferrite (YFeO₃) during vacancy formation. Depending on the value of non-stoichiometry in YFeO_3−δ (δ = 0.0625 and 0.25), the energy gain of one of the two types of vacancy decreases from 0.3 to 0.1 eV. So it have been shown that high concentrations of oxygen vacancies make more insignificant the difference in the type of formed vacancies.