Phase diagram and low-temperature behavior of oxygen ordering in YBa2Cu3Oz using ab initio interactions

G. Ceder, M. Asta, W. C. Carter, M. Kraitchman, D. De Fontaine, M. E. Mann, M. Sluiter

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Abstract

The phase diagram and oxygen ordering in YBa2Cu3Oz are investigated, on a first-principles basis, by means of an asymmetric next-nearest-neighbor Ising model using Monte Carlo and cluster-variation-method statistics. It is shown that saturation of some pair-correlation functions at low temperature to a concentration-independent value makes the model quasi-one-dimensional. This correspondence between the two- and one-dimensional model explains some typical characteristics of the phase diagram at low temperature and provides a simple argument for the existence of a low-temperature, low-O-concentration, orthorhombic phase.

Original languageEnglish (US)
Pages (from-to)8698-8701
Number of pages4
JournalPhysical Review B
Volume41
Issue number13
DOIs
StatePublished - 1990

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics

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