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Oxygen Configurations and their Effect on Charge Transfer in YBa2Cu3OZ

Published online by Cambridge University Press:  26 February 2011

Ryan Mccormack ,
Gerbrand Ceder  and
Didier De Fontaine
Ryan Mccormack
Affiliation:
Department of Materials Science and Mineral Engineering, University of California, and Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley CA 94720
Gerbrand Ceder
Affiliation:
Department of Materials Science, Massachusetts Institute of Technology, Cambridge MA 02139
Didier De Fontaine
Affiliation:
Department of Materials Science and Mineral Engineering, University of California, and Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley CA 94720
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Abstract

The relationship between oxygen structure, charge transfer (hole count), and oxygen content in the YBa2Cu3Oz superconductor is studied by combining Monte-Carlo simulation with existing electronic structure calculations. The present model proposes an expansion of the hole count in terms of oxygen configuration variables for states of an arbitrary degree of order. Calculations of hole count as a function of oxygen content suggest that oxygen ordering is, at least in part, responsible for the observed plateau structure of Tc vs. oxygen content z.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 278: Symposium W – Computational Methods in Materials Science , 1992 , 103
Copyright
Copyright © Materials Research Society 1992

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