Abstract
The problem of electron state localization in La 2 CuO 4 was investigated by the self-interaction correction approach (SIC) using the LMTO-Green function method. Localization was found not only for the fully occupied d xy , d xz and d yz copper states, but also for the d x 2 − y 2 orbitals which give the main contribution to the half-filled conduction band. The localized wave function corresponding to the d x 2 − y 2 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.
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