Localization in YBa2Cu3O7 induced by the self-interaction correction to the density functional theory

V. I. Anisimov, M. A. Korotin, I. I. Mazin

Результат исследований: Вклад в журналСтатьярецензирование

2 Цитирования (Scopus)

Аннотация

We address the question whether intra-atomic repulsion U in YBa2Cu3O7 is strong enough to provide electron localization. We use a recently proposed self-interaction-correction (SIC) based approach which provides a qualitative criterion (symmetry breaking) for electron localization. Using a first-principle LMTO-Green-function technique we show that only dxy, dyz and dzx orbitals of Cu in the CuO2 plane get localized; localized orbitals have ∼4.5 eV smaller energy then itinerant ones (which gives an estimate of U). dx2-y2 and d3z2-r2 orbitals of Cu and p-orbitals of O are stable against localization.

Язык оригиналаАнглийский
Страницы (с-по)717-719
Число страниц3
ЖурналPhysica C: Superconductivity and its Applications
Том156
Номер выпуска5
DOI
СостояниеОпубликовано - 1 дек. 1988
Опубликовано для внешнего пользованияДа

Fingerprint

Подробные сведения о темах исследования «Localization in YBa2Cu3O7 induced by the self-interaction correction to the density functional theory». Вместе они формируют уникальный семантический отпечаток (fingerprint).

Цитировать