Monte Carlo simulation of oxygen ordering in YBa2Cu3Oz.

C. P. Burmester, M. E. Mann, G. Ceder, L. T. Wille, D. de Fontaine

Research output: Contribution to journalArticlepeer-review

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Oxygen ordering in the basal plane of YBa2Cu3Oz has been studied by Monte Carlo simulations of a two-dimensional anisotropic Ising model. The orthorhombic to tetragonal transition is found to be second order at high temperature in agreement with previous CVM calculations. At low temperatures, a cell-doubled orthorhombic phase appears near stoichometry z=6.5, intermediate between the single cell orthorhombic and tetragonal phases. At very low temperatures, long-lived transient OCuO chain ordering is observed to lead to triple and fivefold unit cells. Where not obscured by transient ordering, the transition lines bordering the orthorhombic cell-doubled phase are found to be second order. The observed equilibrium and non-equilibrium structures correlate well with atomic resolution micrographs and diffraction data from the YBa2Cu3Oz system.

Original languageEnglish (US)
Pages (from-to)225-226
Number of pages2
JournalPhysica C: Superconductivity and its applications
Issue numberPART 1
StatePublished - Dec 1989

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Energy Engineering and Power Technology
  • Electrical and Electronic Engineering


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