Theory of high temperature superconductivity in cuprates. 1: First principles cluster calculations for the electronic structures of CuO{sub 6} octahedron and CuO{sub 5} pyramid
- Science Univ. of Tokyo (Japan). Inst. of Physics
- Keio Univ., Yokohama (Japan). Dept. of Physics
In this paper the authors 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 CuO{sub 6} cluster embedded in hole-doped La{sub 2{minus}x}Sr{sub x}CuO{sub 4} and of CuO{sub 4} cluster in the electron-doped Nd{sub 2{minus}x}Ce{sub x}CuO{sub 4} are reviewed. Finally the calculated results on the electronic structure of CuO{sub 5} pyramid embedded in the insulating YBa{sub 2}Cu{sub 3}O{sub 6} and superconducting YBa{sub 2}Cu{sub 3}O{sub 7} are newly presented. In the latter case the authors will clarify an important role of the Cu-O chain in the electronic and superconducting state of YBa{sub 2}Cu{sub 3}O{sub 7}.
- OSTI ID:
- 585900
- Journal Information:
- International Journal of Modern Physics B, Vol. 11, Issue 32; Other Information: PBD: 30 Dec 1997
- Country of Publication:
- United States
- Language:
- English
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