First Principles Investigation of the Electronic Structures of Copper Oxide Superconductors by the MCSCF Cluster Method

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概要

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• Electronic structures of La-Sr-Cu-0 and Nd-Ce-Cu-O compounds are in-vestigated from first principles, taking Cub., Cub., Cu.O.. and Cu.0, clusters, as amodel. Many-body states are calculated in the presence of the correlation effect by theMCSCF-Cl variational method. In the hole-doped Cub. cluster we have shown thatthe ground state changes from 'A.. to 'B.. near the doping concentration of the onsetof superconductivity, owing to the effect of the apical oxygens. While in the electron-doped Cub. cluster the ground state is always 'B.., in which the dopant electron is ac-commodated in the Cu 4s orbital. The effects of the doped Tons are also discussed. Inthe undoped Cu.0.. and Cu.0, clusters two electrons are localized at Cu sites, reflec-ting the strong correlation effect, and are coupled antiferromagnetically. The destruc-tion mechanism of the antiferromagnetic ordering is shown to be different between inthe hole-doped Cu.0.. and in the electron-doped Cu.0. clusters.high temperature superconductors, MCSCF, Cl, cluster calculation, spinpolaron mechanism

• 社団法人日本物理学会の論文
• 1991-07-15

著者

• Eto Mikio

  Department Of Physics Faculty Of Science And Technology Keio University

• Eto Mikio

  Department Of Physics University Of Tokyo

• Kamimura Hiroshi

  Department Of Electronic Engineering Gunma University

• Kamimura Hiroshi

  Department Of Applied Physics . Faculty Of Science Tokyo University Of Science

• Kamimura Hiroshi

  Department Of Applied Physics Faculty Of Science Science University Of Tokyo

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