Realistic electronic structure calculations for magnetic insulators like La sub 2 CuO sub 4 (US)

Journal Article · Mon Jan 28 04:00:00 EST 1991 · Physical Review Letters; (USA)

DOI:https://doi.org/10.1103/PhysRevLett.66.488· OSTI ID:5963228

Grant, J B; McMahan, A K ^[1]

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1. Lawrence Livermore National Laboratory, University of California, Liverore, CA (USA)

We suggest that Hartree-Fock theory is a good starting point for the solution of {ital ab} {ital initio}--derived extended Hubbard Hamiltonians for magnetic insulators like La{sub 2}CuO{sub 4}, as indicated by surprisingly accurate results for the superchange frequencies and insulating gaps for this material and isostructural La{sub 2}NiO{sub 4}, K{sub 2}CuF{sub 4}, and K{sub 2}NiF{sub 4}. Limited configuration interaction beyond Hartree-Fock theory is then used to demonstrate that admixtures of {ital a}{sub 1}- ({ital d}{sub 3{ital z}/{sup 2}{minus}{ital r}{sup 2}} -) symmetry states at energies somewhat away from the gap edge are essential to the dispersion of the first quasiparticle branch in La{sub 2}CuO{sub 4} for doped-in holes.

• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 5963228
• Journal Information: Physical Review Letters; (USA), Journal Name: Physical Review Letters; (USA) Vol. 66:4; ISSN PRLTA; ISSN 0031-9007
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360204* -- Ceramics
Cermets
& Refractories-- Physical Properties
CHALCOGENIDES
CONFIGURATION INTERACTION
COPPER COMPOUNDS
COPPER OXIDES
CRYSTAL DOPING
DATA
DISPERSION RELATIONS
ELECTRONIC STRUCTURE
ENERGY GAP
ENERGY SPECTRA
EXCHANGE INTERACTIONS
HAMILTONIANS
HARTREE-FOCK METHOD
HIGH-TC SUPERCONDUCTORS
HOLES
INFORMATION
INTERACTIONS
LANTHANUM COMPOUNDS
LANTHANUM OXIDES
MATHEMATICAL OPERATORS
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
QUANTUM OPERATORS
QUASI PARTICLES
RARE EARTH COMPOUNDS
SPECTRA
SUPERCONDUCTORS
SYMMETRY
THEORETICAL DATA
TRANSITION ELEMENT COMPOUNDS