Theory of high temperature superconductivity in cuprates

I. First principles cluster calculations for the electronic structures of CuO6 octahedron and CuO5 pyramid

Akihiro Sano, Mikio Eto, Hiroshi Kamimura

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

In this paper we first describe the multi-configuration self-consistent field method with configuration interaction (MCSCF-CI) which is a variational method most suitable for strongly-correlated cluster systems. Then the calculated results of CuO6 cluster embedded in hole-doped La2-xSrxCuO4 and of CuC4 cluster in the electron-doped Nd2-xCexCuC4 are reviewed. Finally the calculated results on the electronic structure of CuO5 pyramid embedded in the insulating YBa2Cu3O6 and superconducting YBa2Cu3O7 are newly presented. In the latter case we will clarify an important role of the Cu-O chain in the electronic and superconducting state of YBa2Cu3O7.

Original languageEnglish
Pages (from-to)3733-3750
Number of pages18
JournalInternational Journal of Modern Physics B
Volume11
Issue number32
Publication statusPublished - 1997 Dec 30

Fingerprint

Octahedron
Superconductivity
Pyramid
Electronic Structure
First-principles
pyramids
cuprates
Electronic structure
superconductivity
electronic structure
Electrons
Configuration
Variational Methods
Temperature
configuration interaction
self consistent fields
Electronics
Electron
configurations
Interaction

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Mathematical Physics
  • Physics and Astronomy (miscellaneous)
  • Condensed Matter Physics
  • Statistical and Nonlinear Physics

Cite this

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abstract = "In this paper we first describe the multi-configuration self-consistent field method with configuration interaction (MCSCF-CI) which is a variational method most suitable for strongly-correlated cluster systems. Then the calculated results of CuO6 cluster embedded in hole-doped La2-xSrxCuO4 and of CuC4 cluster in the electron-doped Nd2-xCexCuC4 are reviewed. Finally the calculated results on the electronic structure of CuO5 pyramid embedded in the insulating YBa2Cu3O6 and superconducting YBa2Cu3O7 are newly presented. In the latter case we will clarify an important role of the Cu-O chain in the electronic and superconducting state of YBa2Cu3O7.",
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AU - Kamimura, Hiroshi

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AB - In this paper we first describe the multi-configuration self-consistent field method with configuration interaction (MCSCF-CI) which is a variational method most suitable for strongly-correlated cluster systems. Then the calculated results of CuO6 cluster embedded in hole-doped La2-xSrxCuO4 and of CuC4 cluster in the electron-doped Nd2-xCexCuC4 are reviewed. Finally the calculated results on the electronic structure of CuO5 pyramid embedded in the insulating YBa2Cu3O6 and superconducting YBa2Cu3O7 are newly presented. In the latter case we will clarify an important role of the Cu-O chain in the electronic and superconducting state of YBa2Cu3O7.

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