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SC‐MEH‐MO calculations on high T c superconductors. 1: The YBa 2 Cu 8 O 26 + cluster in YBa 2 Cu 3 O 7
Author(s) -
Boudreaux Edward A.,
Baxter Eric
Publication year - 1991
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.560390507
Subject(s) - superconductivity , antiferromagnetism , cluster (spacecraft) , lattice (music) , condensed matter physics , crystallography , high temperature superconductivity , computation , stoichiometry , materials science , chemistry , physics , mathematics , computer science , algorithm , acoustics , programming language
Abstract SC‐MEH‐MO calculations have been carried out on select clusters of the YBa 2 Cu 3 O 7 lattice structure. The results of an earlier computation on small CuO clusters are presented for comparison with the finding obtained on a YBa 2 Cu 8 O 26 + extended cluster. In the latter, the antiferromagnetic coupling of singularly occupied Cu and O levels is analyzed.