Spin-bags, polarons and impurity potentials in La{sub 2{minus}x}Sr{sub x}CuO{sub 4} from first principles

Journal Article · Tue Dec 01 04:00:00 EST 1992 · Bulletin of the American Physical Society

OSTI ID:135570

Anisimov, V L; Zaanen, J; Andersen, O K

A quantitative electronic structure theory is vital in the study of electron-phonon interactions. The otherwise successful local density approximation band structure theory (LDA) has serious flaws if used to study doped Mott-Hubard insulators like the High-T{sub c} Cuprates. Based on the success of the so-called constrained LDA calculations, the authors recently proposed a generalization of LDA ({open_quote}LDA + U{close_quote}) which they showed to give a much improved description of the insulators. Using LDA + U in combination with large supercells to study spin and lattice relaxations, the authors found little tendency for the formation of small polarons involving in plane lattice distortions in doped La{sub 2}CuO{sub 4}, although much more so in La{sub 2{minus}x}Sr{sub x}CuO{sub 4}. On the other hand, they find a Jahn-Teller polaron, characterized by 0.3{Angstrom} shorter Cu-apical O bond length and triplet spin to be (nearly) stable in the Cuprate.

• OSTI ID: 135570
• Report Number(s): CONF-920376--
• Journal Information: Bulletin of the American Physical Society, Journal Name: Bulletin of the American Physical Society Journal Issue: 9 Vol. 37; ISSN BAPSA6; ISSN 0003-0503
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
COPPER OXIDES
ELECTRONIC STRUCTURE
HIGH-TC SUPERCONDUCTORS
LANTHANUM OXIDES
POLARONS
STRONTIUM OXIDES