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Theoretical Studies of Copper Oxide Clusters: Prediction of an Electronically Driven Phase Separation in YBa2Cu3Ox

Published online by Cambridge University Press:  28 February 2011

L. A. Curtiss ,
T. O. Brun  and
D. M. Gruen
L. A. Curtiss
Affiliation:
Chemical Technology Division/Materials Science Division/Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439
T. O. Brun
Affiliation:
Chemical Technology Division/Materials Science Division/Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439
D. M. Gruen
Affiliation:
Chemical Technology Division/Materials Science Division/Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439
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Abstract

On the basis of semi-empirical extended Hiickel molecular orbital calculations of copper-oxide clusters representing the new superconducting material YBa2Cu3Ox, a phase diagram is proposed which suggests that the 94 K high temperature superconducting phase of YBa2Cu3Ox is characterized by an oxygen stoichiometry near 7.0. The phase diagram predicts that a plateau should exist for Tc in the region x = 0.0 – 0.25 and that in this region two phases are present which are characterized by compositions having oxygen stoichiometries 6.5–6.75 and ca. 7.0.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 99: Symposium AA – High-Temperature Superconductors , 1987 , 95
Copyright
Copyright © Materials Research Society 1988

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References

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