Research Papers in Physics and Astronomy


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Published in Physical Review B Volume 39, Number 1, 1 January 1989. Copyright © 1989 The American Physical Society. Used by permission.


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.

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