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Title: Ab initio molecular-orbital study on electron correlation effects in CuO sub 6 clusters relating to high- Tc superconductivity

Abstract

{ital Ab} {ital initio} molecular-orbital calculations for CuO{sub 6} clusters have been performed to elucidate the electronic structures of undoped and doped copper oxides, which are of current interest in relation to high-{ital T}{sub {ital c}} superconductivity. The electron correlation effects for these species are thoroughly investigated by the full-valence configuration-interaction method and the complete-active-space self-consistent-field method. The electron correlation effect is relatively simple for the {ital A}{sub {ital g}} state ({sigma} hole), whereas pair excitations and spin-flip excitations give sizable contributions to the configuration-interaction wave function for the {ital B} state (in-plane {pi} hole). Implications of these results are discussed in relation to the mechanisms of the high-{Tc} superconductivity.

Authors:
 [1];  [2];  [3]
  1. Institute for Molecular Science, Myodaiji, Okazaki 444 (Japan) Faculty of Liberal Arts, Chukyo University, Kaizu-cho, Toyota 470-03 (Japan)
  2. Faculty of Engineering Science, Osaka University, Toyonaka, Osaka 560 (Japan)
  3. Institute for Molecular Science, Myodaiji, Okazaki 444 (Japan)
Publication Date:
OSTI Identifier:
6448820
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter; (USA)
Additional Journal Information:
Journal Volume: 42:1; Journal ID: ISSN 0163-1829
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; COPPER OXIDES; MOLECULAR ORBITAL METHOD; CONFIGURATION INTERACTION; CRYSTAL DOPING; ELECTRON CORRELATION; ELECTRONIC STRUCTURE; HIGH-TC SUPERCONDUCTORS; PAIRING INTERACTIONS; CHALCOGENIDES; COPPER COMPOUNDS; CORRELATIONS; INTERACTIONS; OXIDES; OXYGEN COMPOUNDS; SUPERCONDUCTORS; TRANSITION ELEMENT COMPOUNDS; 656100* - Condensed Matter Physics- Superconductivity; 360204 - Ceramics, Cermets, & Refractories- Physical Properties

Citation Formats

Yamamoto, S, Yamaguchi, K, and Nasu, K. Ab initio molecular-orbital study on electron correlation effects in CuO sub 6 clusters relating to high- Tc superconductivity. United States: N. p., 1990. Web. doi:10.1103/PhysRevB.42.266.
Yamamoto, S, Yamaguchi, K, & Nasu, K. Ab initio molecular-orbital study on electron correlation effects in CuO sub 6 clusters relating to high- Tc superconductivity. United States. https://doi.org/10.1103/PhysRevB.42.266
Yamamoto, S, Yamaguchi, K, and Nasu, K. 1990. "Ab initio molecular-orbital study on electron correlation effects in CuO sub 6 clusters relating to high- Tc superconductivity". United States. https://doi.org/10.1103/PhysRevB.42.266.
@article{osti_6448820,
title = {Ab initio molecular-orbital study on electron correlation effects in CuO sub 6 clusters relating to high- Tc superconductivity},
author = {Yamamoto, S and Yamaguchi, K and Nasu, K},
abstractNote = {{ital Ab} {ital initio} molecular-orbital calculations for CuO{sub 6} clusters have been performed to elucidate the electronic structures of undoped and doped copper oxides, which are of current interest in relation to high-{ital T}{sub {ital c}} superconductivity. The electron correlation effects for these species are thoroughly investigated by the full-valence configuration-interaction method and the complete-active-space self-consistent-field method. The electron correlation effect is relatively simple for the {ital A}{sub {ital g}} state ({sigma} hole), whereas pair excitations and spin-flip excitations give sizable contributions to the configuration-interaction wave function for the {ital B} state (in-plane {pi} hole). Implications of these results are discussed in relation to the mechanisms of the high-{Tc} superconductivity.},
doi = {10.1103/PhysRevB.42.266},
url = {https://www.osti.gov/biblio/6448820}, journal = {Physical Review, B: Condensed Matter; (USA)},
issn = {0163-1829},
number = ,
volume = 42:1,
place = {United States},
year = {Sun Jul 01 00:00:00 EDT 1990},
month = {Sun Jul 01 00:00:00 EDT 1990}
}