Вид документа : Статья из журнала Шифр издания : 54/R 98 Автор(ы) : Ryzhkov M. V., Kupryazhkin A. Ya. Заглавие : First-principles study of electronic structure and insulating properties ofuranium and plutonium dioxides Место публикации : Journal of Nuclear Materials. - 2009. - Vol. 384. - С. P.226-230: il. Примечания : Bibliogr. : p. 230 (24 ref.) ISSN: 0022-3115 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): структура электронная--проводники--диоксид урана--диоксид плутония Аннотация: First-principles density functional theory calculations were carried out to investigate the electronic structure and the degree of 5f states localization of the Mott–Hubbard type insulators UO2 and PuO2. We used the fully relativistic cluster discrete variational method (RDV) with the local exchange-correlation potential. The energies of one-electron transition between occupied and vacant 5f(5/2) states of neighboring actinideatoms were evaluated on the base of the ground state and the excited state calculations. It is foundthat in UO2 and PuO2 the energy difference between 5f(5/2) levels of nearest metal sites in the lattice are close to 1.0 eV and 0.9 eV, despite the results of conventional band structure approach predicting that both oxides are good conductors Держатели документа: Центральная научная библиотека УрО РАН Доп.точки доступа: Kupryazhkin, A. Ya.