Electronic structure of UO2.12 calculated in the coherent potential approximation taking into account strong electron correlations and spin-orbit coupling

M. A. Korotin, Z. V. Pchelkina, N. A. Skorikov, A. V. Efremov, V. I. Anisimov

Результат исследований: Вклад в журналСтатьярецензирование

5 Цитирования (Scopus)

Аннотация

Based on the coherent potential approximation, the method of calculating the electronic structure of nonstoichiometric and hyperstoichiometric compounds with strong electron correlations and spin-orbit coupling has been developed. This method can be used to study both substitutional and interstitial impurities, which is demonstrated based on the example of the hyperstoichiometric UO2.12 compound. The influence of the coherent potential on the electronic structure of compounds has been shown for the nonstoichiometric UO1.87 containing vacancies in the oxygen sublattice as substitutional impurities, for stoichiometric UO2 containing vacancies in the oxygen sublattice and oxygen as an interstitial impurity, and for hyperstoichiometric UO2.12 with excess oxygen also as interstitial impurity. In the model of the uniform distribution of impurities, which forms the basis of the coherent potential approximation, the energy spectrum of UO2.12 has a metal-like character.

Язык оригиналаАнглийский
Страницы (с-по)655-664
Число страниц10
ЖурналPhysics of Metals and Metallography
Том117
Номер выпуска7
DOI
СостояниеОпубликовано - 1 июл. 2016
Опубликовано для внешнего пользованияДа

Fingerprint

Подробные сведения о темах исследования «Electronic structure of UO2.12 calculated in the coherent potential approximation taking into account strong electron correlations and spin-orbit coupling». Вместе они формируют уникальный семантический отпечаток (fingerprint).

Цитировать