Theoretical study of lattice instabilities in YBa2Cu3O7

D. P. Billesbach, J. R. Hardy, P. J. Edwardson

Research output: Contribution to journalArticlepeer-review

19 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)202-206
Number of pages5
JournalPhysical Review B
Issue number1
StatePublished - 1989

ASJC Scopus subject areas

  • Condensed Matter Physics


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