Oxygen-vacancy phase equilibria in YBa2Cu3Oz calculated by the cluster variation method

A. Berera*, D. De Fontaine

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


Ordering in the Cu-O basal plane of YBa2Cu3Ox is investigated as a function of oxygen content, chemical potential, and temperature. Two-phase diagrams are calculated by means of the cluster variation method applied to asymmetric two-dimensional Ising models with one nearest-neighbor and two second-nearest-neighbor interactions. The interaction parameters selected ensure the stability of the orthorhombic structures near z=7 and for one of the cases also includes a cell-doubling phase at z=6.5. Oxygen pair and point probabilities are studied as a function of temperature under conditions of constant oxygen partial pressure. Comparison of site occupancy and orthorhombic-to-tetragonal second-order transition temperatures with recent experimental data are in excellent agreement.

Original languageEnglish
Pages (from-to)6727-6736
Number of pages10
JournalPhysical Review B (Condensed Matter)
Issue number10
Publication statusPublished - 1989

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