Localized and band states in superconducting oxides: La2CuO4

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

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

The problem of electron state localization in La2CuO4 was investigated by the self-interaction correction approach (SIC) using the LMTO-Green function method. Localization was found not only for the fully occupied dxy, dxz and dyz copper states, but also for the dx2-y2 orbitals which give the main contribution to the half-filled conduction band. The localized wave function corresponding to the dx2-y2 orbital has only 57% of the charge density on a copper atom. The rest is distributed between the oxygen atoms in the plane due to the strong pdσ-hybridization.

Original languageEnglish
Pages (from-to)412-416
Number of pages5
JournalPhysica C: Superconductivity and its Applications
Volume159
Issue number4
DOIs
Publication statusPublished - 1989
Externally publishedYes

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