M 46 Medvedeva, N. I. Electronic structure and properties of aurivillius phases / N. I. Medvedeva, V. A. Gubanov // Journal of Structural Chemistry. - 1996. - Vol. 37, № 3. - P409-416 : il. - Bibliogr. : p. 415-416 (23 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): 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 Полный текст |