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N‐band Hubbard models for copper oxides and isoelectronic systems. New models for organic and organometallic magnetic conductors and superconductors
Author(s) -
Yamaguchi Kizashi
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560370207
Subject(s) - superconductivity , hubbard model , copper , condensed matter physics , electronic correlation , copper oxide , chemistry , doping , electronic structure , valence (chemistry) , electrical conductor , oxide , inorganic chemistry , computational chemistry , molecule , physics , quantum mechanics , organic chemistry
The electronic structures of undoped and doped copper oxides and other related oxides are investigated on the basis of the N‐band Hubbard models. The Hubbard Hamiltonians for clusters of transition metal oxides are exactly diagonalized by the full valence‐bond ( VB ) configuration interaction (CI) method in order to elucidate populations of doped holes, electronic excitation energies, etc. Possible mechanisms of the high‐T c superconductivity for oxide superconductors are discussed on the basis of the calculated results, together with available experiments. The analysis of correlation and spin correlation effects on doped copper oxides indicates theoretical possibilities of new models for organic and organometallic magnetic conductors and superconductors. Organic and organometallic analogs to copper oxides are therefore proposed on the basis of these results.