Spin bags, polarons, and impurity potentials in La2-xSrxCuO4 from first principles

V. I. Anisimov, M. A. Korotin, J. Zaanen, O. K. Andersen

Research output: Contribution to journalArticlepeer-review

252 Citations (Scopus)

Abstract

A full-potential version of a recently proposed generalization of the local-density method (LDA+U) is used to study the influence of impurities, lattice, and magnetic relaxation in La2-xSrxCuO4. The carriers form mean-field analogs of Zhang-Rice singlets, which are only slightly affected by impurity and in-plane lattice relaxation effects. On the other hand, an anti-Jahn-Teller polaron, characterized by a 0.26 shorter Cu to apical-oxygen bond length and triplet spin, is nearly stable. Although the impurity potentials are similar, the self-localization effects are much stronger in La2-xSrxNiO4.

Original languageEnglish
Pages (from-to)345-348
Number of pages4
JournalPhysical Review Letters
Volume68
Issue number3
DOIs
Publication statusPublished - 1992
Externally publishedYes

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