Renormalization from density-functional theory to strong-coupling models for electronic states in Cu-O materials

Mark S. Hybertsen, Ellen Stechel, M. Schluter, D. R. Jennison

Research output: Contribution to journalArticle

407 Citations (Scopus)

Abstract

Strong-coupling models for the electronic structure of La2CuO4 are derived from the local-density-functional results in two successive stages of renormalization. First, a three-band Hubbard model is derived with parameters explicitly calculated from first principles using a constrained density-functional approach and a mean-field fit to the Cu-O pd bands. Second, exact diagonalization studies of finite clusters within the three-band Hubbard model are used to select and map the low-energy spectra onto effective one-band Hamiltonians, e.g., the Heisenberg, one-band Hubbard, or --t-t--J-- model. At each stage, calculated observables are in quantitative agreement with experiment.

Original languageEnglish
Pages (from-to)11068-11072
Number of pages5
JournalPhysical Review B
Volume41
Issue number16
DOIs
Publication statusPublished - 1990

Fingerprint

Hubbard model
Electronic states
Density functional theory
density functional theory
Hamiltonians
electronics
Electronic structure
Experiments
energy spectra
electronic structure
La2CuO4

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Renormalization from density-functional theory to strong-coupling models for electronic states in Cu-O materials. / Hybertsen, Mark S.; Stechel, Ellen; Schluter, M.; Jennison, D. R.

In: Physical Review B, Vol. 41, No. 16, 1990, p. 11068-11072.

Research output: Contribution to journalArticle

Hybertsen, Mark S. ; Stechel, Ellen ; Schluter, M. ; Jennison, D. R. / Renormalization from density-functional theory to strong-coupling models for electronic states in Cu-O materials. In: Physical Review B. 1990 ; Vol. 41, No. 16. pp. 11068-11072.
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