Вид документа : Статья из журнала Шифр издания : 54/M 46 Автор(ы) : Medvedeva N. I., Gubanov V. A. Заглавие : Electronic structure and properties of aurivillius phases Место публикации : Journal of Structural Chemistry. - 1996. - Vol. 37, № 3. - С. 409-416: il. Примечания : Bibliogr. : p. 415-416 (23 ref.) ISSN: 0022-4766 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): флюоритоподобная структура--оксид висмута--ниобаты--лмто метод Аннотация: The electronic structure of compounds from the family of Aurivillius phases of the general formula Bi202[An_lBnO3n+l], where n is the number of perovs,Mte layers, was calculated by the ab initio LMTO-ASA method. For compounds with B = Nb, Ti; A = Ca, Sr, Ba, Bi, and n = 1, 2, variations of the electronic structure and properties depending on the number of perovskite units and on the varieties of A and B cations were studied. Effects of vacancy formation in the Bi202 layers and metal-oxygen planes are considered. The instability of Bi2NO0 6 is explained, and favorable positions for oxygen replacement by fluorine are found. The possibility of superconductivity in these compounds is considered Доп.точки доступа: Gubanov, V. A.; Губанов Владимир Александрович; Медведева Надежда Ивановна