Atomistic simulation of ionic and electronic defects in YBa2Cu3O7

An empirical two-body potential model has been developed in order to describe the electronic and ionic defect properties of orthorhombic YBa2Cu3O7. 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 1. Hole trapping on Cu+ ions is most favorable for ions in the copper-oxygen plane. Divalent impurity ions such as Ni/sup 2+/, Zn/sup 2+/, and Cd/sup 2+/ can dissolve in the crystal preferentially at the Cu/sup 2+/ plane site 2. On the other hand, trivalent impurities such as Al/sup 3+/, Fe/sup 3+/, and Ga/sup 3+/ dissolve in the crystal at the chain Cu/sup 2+/ site 1 along with the incorporation of oxygen ions. Anions such as S/sup 2-/, Cl- or F- would preferentially substitute for O/sup 2-/ at sites near the Cu/sup 2+/ chain position