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

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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
Issue number16
Publication statusPublished - 1990


ASJC Scopus subject areas

  • Condensed Matter Physics

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