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Atomistic Simulation of Ionic and Electronic Defects in YBa 2 Cu3O7

Published online by Cambridge University Press:  28 February 2011

Roger C. Baetzold and
M. Saiful Islam
Roger C. Baetzold
Affiliation:
Corporate Research Laboratories, Eastman Kodak Company, Rochester, New York 14650
M. Saiful Islam
Affiliation:
Corporate Research Laboratories, Eastman Kodak Company, Rochester, New York 14650
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Abstract

An empirical two-body potential model has been developed in order to describe the electronic and ionic defect properties of orthorhombic YBa 2 Cu307. The potential model was derived starting from known potentials and calculated potentials and fits the crystal structure to better than 0.03 A for the major bonds. Oxygen vacancy formation and hole trapping as a localized polaron are most favorable at the chain oxygen ion site. Hole trapping on Cu + ions is most favorable for ions in the copper-oxygen plane. Divalent impurity ions such as Ni+2, Zn+2 and Cd+2 can dissolve in the crystal preferentially at the Cu+2 plane site.

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