Вид документа : Статья из журнала Шифр издания : 54/Z 18 Автор(ы) : Zainullina V. M., Zhukov V. P., Zhukovskii V. M. Заглавие : Quantum-chemical calculation of the electronic structure and ionic conductivity of lead hexaferrite with a magnetoplumbite structure Место публикации : Journal of Structural Chemistry. - 2001. - Vol. 42, № 5. - С. 705-710: il. Примечания : Bibliogr. : p. 710 (18 ref.) ISSN: 0022-4766 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): квантово-химические расчеты--гексаферрит свинца--ионная проводимость Аннотация: The ab initio linear muffin-tin orbital method in a tight binding approximation (LMTO-TB) and semiempirical extended Hückel theory (EHT) were used to study the electronic structure, chemical binding, and ion conductivity of hexaferrite PbFe12O19. The analysis of chemical bonds showed that Fe–O interactions play the dominant role in the chemical bonding in hexagonal ferrites, the covalent component of the Pb–O bond being insignificant. The metallic Fe–Fe bonds have been found. The predicted increased mobility of Pb2+ ions in the structure of magnetoplumbite agrees well with the experimental parameters of lead diffusion and ion–electron conductivity in PbFe12O19. The mechanism of migration of lead ions in the structure of the hexaferrite is discussed Доп.точки доступа: Zhukov, V. P.; Жуков Владлен Петрович; Zhukovskii, V. M.