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Atomistic Simulation of Ionic and Electronic Defects in YBa 2 Cu3O7

  • Roger C. Baetzold (a1) and M. Saiful Islam (a1)

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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  • EISSN: 1946-4274
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