Eur. Phys. J. B (2015) 88: 268
https://doi.org/10.1140/epjb/e2015-60427-4

Regular Article

High-temperature transition in SrFeO_2.5: LSDA+U simulation

¹ Institute of Solid State Chemistry, Ural Branch of RAS, GSP, 620990, Ekaterinburg, Russia
² M.N. Miheev Institute of Metal Physics, Ural Branch of RAS, 620990, Ekaterinburg, Russia

^a e-mail: veronika@ihim.uran.ru

Received: 28 May 2015
Received in final form: 31 August 2015
Published online: 21 October 2015

Abstract

The effects of oxygen vacancy disordering in structural features and magnetic characteristics of SrFeO_2.5 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 SrFeO_2.5 may contain iron ions in five-fold oxygen coordination.