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Title: Mean-field results of the multiple-band extended Hubbard model for the square-planar CuO[sub 2] lattice

Abstract

We obtain metal-insulator phase diagrams at half-filling for the five-band extended Hubbard model of the square-planar CuO[sub 2] lattice treated within a Hartree-Fock mean-field approximation, allowing for spiral spin-density waves. We indicate the existence of an insulating phase (covalent insulator) characterized by strong covalency effects, not identified in the earlier Zaanen-Sawatzky-Allen phase diagram. While the insulating phase is always antiferromagnetic, we also obtain an antiferromagnetic metallic phase for a certain range of interaction parameters. Performing a nonperturbative calculation of [ital J][sub eff], the in-plane antiferromagnetic interaction is presented as a function of the parameters in the model. We also calculate the band gap and magnetic moments at various sites and discuss critically the contrasting interpretation of the electronic structure of high-[ital T][sub [ital c]] materials arising from photoemission and neutron-scattering experiments.

Authors:
 [1];  [2];  [3];  [2]
  1. Solid State and Structural Chemistry Unit and Department of Physics, Indian Institute of Science, Bangalore 560 012 (India)
  2. Solid State and Structural Chemistry Unit and Jawaharlal Nehru Center for Advanced Scientific Research, Indian Institute of Science, Bangalore 560 012 (India)
  3. Department of Physics and Jawaharlal Nehru Center for Advanced Scientific Research, Indian Institute of Science, Bangalore 560 012 (India)
Publication Date:
OSTI Identifier:
6022864
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter; (United States)
Additional Journal Information:
Journal Volume: 48:10; Journal ID: ISSN 0163-1829
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; HIGH-TC SUPERCONDUCTORS; HUBBARD MODEL; COPPER OXIDES; ELECTRONIC STRUCTURE; HARTREE-FOCK METHOD; MEAN-FIELD THEORY; PHASE DIAGRAMS; TWO-DIMENSIONAL CALCULATIONS; CALCULATION METHODS; CHALCOGENIDES; COPPER COMPOUNDS; CRYSTAL MODELS; DIAGRAMS; MATHEMATICAL MODELS; OXIDES; OXYGEN COMPOUNDS; SUPERCONDUCTORS; TRANSITION ELEMENT COMPOUNDS; 665411* - Basic Superconductivity Studies- (1992-)

Citation Formats

Nimkar, S, Sarma, D D, Krishnamurthy, H R, and Ramasesha, S. Mean-field results of the multiple-band extended Hubbard model for the square-planar CuO[sub 2] lattice. United States: N. p., 1993. Web. doi:10.1103/PhysRevB.48.7355.
Nimkar, S, Sarma, D D, Krishnamurthy, H R, & Ramasesha, S. Mean-field results of the multiple-band extended Hubbard model for the square-planar CuO[sub 2] lattice. United States. https://doi.org/10.1103/PhysRevB.48.7355
Nimkar, S, Sarma, D D, Krishnamurthy, H R, and Ramasesha, S. 1993. "Mean-field results of the multiple-band extended Hubbard model for the square-planar CuO[sub 2] lattice". United States. https://doi.org/10.1103/PhysRevB.48.7355.
@article{osti_6022864,
title = {Mean-field results of the multiple-band extended Hubbard model for the square-planar CuO[sub 2] lattice},
author = {Nimkar, S and Sarma, D D and Krishnamurthy, H R and Ramasesha, S},
abstractNote = {We obtain metal-insulator phase diagrams at half-filling for the five-band extended Hubbard model of the square-planar CuO[sub 2] lattice treated within a Hartree-Fock mean-field approximation, allowing for spiral spin-density waves. We indicate the existence of an insulating phase (covalent insulator) characterized by strong covalency effects, not identified in the earlier Zaanen-Sawatzky-Allen phase diagram. While the insulating phase is always antiferromagnetic, we also obtain an antiferromagnetic metallic phase for a certain range of interaction parameters. Performing a nonperturbative calculation of [ital J][sub eff], the in-plane antiferromagnetic interaction is presented as a function of the parameters in the model. We also calculate the band gap and magnetic moments at various sites and discuss critically the contrasting interpretation of the electronic structure of high-[ital T][sub [ital c]] materials arising from photoemission and neutron-scattering experiments.},
doi = {10.1103/PhysRevB.48.7355},
url = {https://www.osti.gov/biblio/6022864}, journal = {Physical Review, B: Condensed Matter; (United States)},
issn = {0163-1829},
number = ,
volume = 48:10,
place = {United States},
year = {1993},
month = {9}
}