Renormalization from density-functional theory to strong-coupling models for electronic states in Cu-O materials
- 1 June 1990
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 41 (16), 11068-11072
- https://doi.org/10.1103/physrevb.41.11068
Abstract
Strong-coupling models for the electronic structure of 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 pdσ 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.
Keywords
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