Theoretical study of lattice instabilities in YBa2Cu3O7

We have performed a molecular dynamics simulation of the YBa2Cu3O7 structure under the constraints of the rigid-ion model. These simulations used a variety of charge states for the Cu ions and the O ions, and except for one case, the interionic potentials were obtained in an ab initio fashion. The results of these simulations showed that a lattice instability involving the Cu-O chains existed. This instability was further investigated and it was shown that simple electronic screening is probably insufficient to stabilize the lattice. An instability of this nature provides a simple explanation of some experimentally observed phenomena.