Вид документа : Статья из журнала Шифр издания : 54/E 43 Автор(ы) : Medvedeva N. I., Zhukov V. P., Novikov D. L., Gubanov V. A. Заглавие : Electronic structure and chemical bonding of delta-Bi203 Место публикации : Journal of Structural Chemistry. - 1996. - Vol. 37, № 1. - С. 41-50: il. Примечания : Bibliogr. : p. 49-50 (21 ref.) ISSN: 0022-4766 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): оксид висмута--флюоритоподобная структура--лмто метод Аннотация: The band structure of the fluorite-type 6-Bi203 was calculated by the linear LMTO methods in the approximation of overlapping atomic spheres using the basis set of orthogonal orbitals (LMTO-ASA) and by the full-potential LMTO method (LMTO-FP) for two vacancy orientations over a wide range of oxygen concentrations. The calculated parameters of chemical bonds - the binding energy Ebin and the pressure of the electron-nuclear system - show that the most stable compound is that with two vacancies per unit cell, oriented predominantly along the (111) direction. The hybrid Bi-O bonds are weak, and mostly the Bi-Bi bonds are responsible for the structural stabilization of c5-Bi203 . The mechanism of the formation of a semiconductor gap in the band structure of 6-Bi203 is discussed Доп.точки доступа: Medvedeva, N. I.; Медведева Надежда Ивановна; Zhukov, V. P.; Жуков Владлен Петрович; Novikov, D. L.; Новиков Дмитрий Леонидович; Gubanov, V. A.; Губанов Владимир Александрович