Вид документа : Статья из журнала Шифр издания : 54/I-98 Автор(ы) : Ivanovskii A. L., Zainullina V. M., Okatov S. V. Заглавие : Chemical binding and electronic structure of fluorite-like zirconium oxynitrides Место публикации : Journal of Structural Chemistry. - 2000. - Vol. 41, № 4. - С. 553-559: il. Примечания : Bibliogr. : p. 559 (27 ref.) ISSN: 0022-4766 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): оксинитриды циркония--флюоритоподобная структура Аннотация: The electronic energy structures of fluorite-like (F) zirconium dioxynitrides F-ZrO2-xNy in Zr-O-N systems were studied by the linear muffin-tin orbital--tight binding (LMTO-TB) ab initio band structure method. The electronic structures of defects (nitrogen atoms and anion vacancies) and their effect on the band structure of F-ZrO2 are discussed; defect clustering and probable reasons for structural ordering in the F-ZrO2-xNy phases are analyzed. Interatomic interaction indices are estimated in terms of Hiickel's semi-empirical band structure method. The cubic structure of zirconium dioxynitrides is stabilized by the formation of new bonding hybrid Zrd-Np states; the role of anion vacancies reduces to providing the optimal population of these states Доп.точки доступа: Zainullina, V. M.; Okatov, S. V.; Окатов Сергей Владимирович; Ивановский Александр Леонидович