High-temperature transition in SrFeO 2.5 : LSDA+U simulation

The effects of oxygen vacancy disordering in structural features and magnetic characteristics of SrFeO2.5 are studied by the LMTO method in frameworks of the LSDA+U formalism in supercell approximation. Results clearly show that the high-temperature pseudocubic phase of SrFeO2.5 may contain iron ions in five-fold oxygen coordination.