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 language | English |
|---|---|
| Pages (from-to) | 11068-11072 |
| Number of pages | 5 |
| Journal | Physical Review B |
| Volume | 41 |
| Issue number | 16 |
| DOIs | |
| Publication status | Published - 1990 |
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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 journal › Article
}
TY - JOUR
T1 - Renormalization from density-functional theory to strong-coupling models for electronic states in Cu-O materials
AU - Hybertsen, Mark S.
AU - Stechel, Ellen
AU - Schluter, M.
AU - Jennison, D. R.
PY - 1990
Y1 - 1990
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.41.11068
DO - 10.1103/PhysRevB.41.11068
M3 - Article
VL - 41
SP - 11068
EP - 11072
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 16
ER -