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

MS Hybertsen, EB Stechel, M Schluter, DR Jennison - Physical Review B, 1990 - APS
MS Hybertsen, EB Stechel, M Schluter, DR Jennison
Physical Review B, 1990APS
Strong-coupling models for the electronic structure of La 2 CuO 4 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 …
Abstract
Strong-coupling models for the electronic structure of La 2 CuO 4 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, eg, the Heisenberg, one-band Hubbard, or ‘‘t-t’-J’’model. At each stage, calculated observables are in quantitative agreement with experiment.
American Physical Society
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