Вид документа : Статья из журнала Шифр издания : 54/E 43 Автор(ы) : Zainullina V. M., Zhukov V. P., Zhukovskii V. M., Medvedeva N. I. Заглавие : Electronic structure and ionic in calcium- and zirconium dioxide Место публикации : Journal of Structural Chemistry. - 2000. - Vol. 41, № 2. - С. 185-193: il. Примечания : Bibliogr. : p. 192-193 (32 ref.) ISSN: 0022-4766 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): оксид циркония--оксид кальция--твердые растворы Аннотация: The electronic structure, chemical bonding, and ionic transport were investigated for ZrO2 polymolphs and solid solutions ZrO2-CaO and ZrO2-Y203 using the LMTO ab initio self-consistent method in a tight binding approximation and Hiickel's semiempiriical method. In stabilized zirconium dioxide, ionic conductivity is mainly due to vacancies in the oxygen sublattice. The mechanism of stabilization of the fluorine structure by calcium and yttrium intpurities is considered. The nonlinear variation of the ionic conductivitv of ZrO2 is interpreted as a function of the phase composition of solid solutions. The clustetization is first supported by ab initio calculations Доп.точки доступа: Zainullina, V. M.; Zhukov, V. P.; Жуков Владлен Петрович; Zhukovskii, V. M.; Medvedeva, N. I.; Медведева Надежда Ивановна