Вид документа : Статья из журнала Шифр издания : 54/S 53 Автор(ы) : Shein I. R., Ivanovskii A. L. Заглавие : First principle prediction of vacancy-induced magnetism in non-magneticperovskite SrTiO3 Место публикации : Physics Letters A. - 2007. - Vol. 371. - С. P. 155-159: il. Примечания : Bibliogr. : p. 159 (32 ref.) ISSN: 0375-9601 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): вакансии решеток--структура электронная--магнетизм--перовскиты--srtio3 Аннотация: A theoretical study of magnetization in non-magnetic cubic perovskite SrTiO3 induced by vacancies in Sr, Ti and oxygen sublattices is presented using the full-potential linear augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA) for the exchange correlation potential. The results show that the oxygen and titanium vacancies lead to the magnetization of non-magnetic perovskite SrTiO3 due to the spin-polarization of valence states for the Ti and O atoms, nearest to these vacancies. In result the insulating SrTiO3 becomes metallic-like with magnetic moments (per cell) 1.30 мB and 3.54 мB for non-stoichiometric SrTiO3.д and SrTi1-deltaO, respectively. On the contrary, our calculations reveal that for Sr vacancy the non-magnetic state of perovskite is retained, whereas the electronic spectrum of Sr1-deltaTiO3 also adopts metallic-like type Держатели документа: Центральная научная библиотека УрО РАН Доп.точки доступа: Ivanovskii, A. L.