Abstract
Using Ewald's method, we calculated the ion-site potentials and Madelung energy of Y 1Ba 2Cu 3O 7 (orthorhombic, Pmmm, No. 47). We considered the effects of copper-ion and oxygen-ion valences. Among seven suggested copper-oxygen ion-charge configurations, only two give a low electrostatic bonding energy to agree with oxygen vacancies on O( 1 ) sites. Only one configuration gives a realistic bulk modulus. We perturbed this configuration by equalizing the Cu( 1 )-Cu( 2 ) valences and introducing a hole into the CuO 2 plane at the oxygen sites. This configuration also agrees well with observation.
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