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

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

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)717-719
Number of pages3
JournalPhysica C: Superconductivity and its Applications
Volume156
Issue number5
DOIs
Publication statusPublished - 1 Dec 1988
Externally publishedYes

Fingerprint

Dive into the research topics of 'Localization in YBa2Cu3O7 induced by the self-interaction correction to the density functional theory'. Together they form a unique fingerprint.

Cite this