Z 18 Zainullina, V. M. Specific Features of the Formation of Oxygen Defects in the SrFeO2.5 Ferrate with a Brownmillerite Structure / V. M. Zainullina, I. A. Leonidov, V. L. Kozhevnikov // Physics of the Solid State. - 2002. - Vol. 44, № 11. - P2063-2066 : il. - Bibliogr. : p. 2066 (20 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ФЕРРАТ СТРОНЦИЯ -- ДЕФЕКТНЫЕ ОКСИДЫ Аннотация: The electronic structure and chemical bonding in the Sr2Fe2O5 strontium ferrate are investigated in the framework of the ab initio linear-muffin-tin-orbital tight-binding representation and extended Hukcel calculations. Models of defect formation (oxygen vacancies and anti-Frenkel defects) in the brownmillerite structure are considered. A model of ion transfer in strontium ferrate is proposed reasoning from the results of the calculations Полный текст |