Atomistic Study of Polarons in YBa2Cu3O7

This paper reports on simulation techniques applied to the orthorhombic YBa{sub 2}Cu{sub 3}O{sub 7} crystal in order to describe possible polaron and bipolaron species in the crystal. Perfect crystal properties are fitted well with a two- and three-body potential model. The O{sup {minus}} polaron state is significantly stabilized by the presence of holes in the CuO plane. A bipolaron O{sup 2 {minus}}{sub 2} is slightly stable on the O{sub 4} and O{sub 2} or O{sub 3} lattice ion sites of oxygen. The oxidation reaction leading to O{sup {minus}} and involving Cu{sup +} and oxygen vacancies is exothermic.

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