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Oxygen Ordering in Yba2cu3oz at Low Temperature

Published online by Cambridge University Press:  28 February 2011

G. Ceder ,
M. Asta  and
D. de Fontaine
G. Ceder
Affiliation:
Dept. of Materials Science and Minerals Engineering, University of California, Berkeley, CA 94720, and Materials and Chemical Science Division, Lawrence Berkeley Laboratory, Berkeley, CA 94720
M. Asta
Affiliation:
Dept. of Physics, University of California, Berkeley, CA 94720
D. de Fontaine
Affiliation:
Dept. of Materials Science and Minerals Engineering, University of California, Berkeley, CA 94720, and Materials and Chemical Science Division, Lawrence Berkeley Laboratory, Berkeley, CA 94720
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Abstract

A parameter‐free phase diagram is derived for oxygen ordering in the YBa2Cu3Oz compound. Four phase regions are found in which the following structures are stable: Tetragonal, Ortho I, Ortho II, and anti‐Ortho I. In addition, long‐period quasi‐one‐dimensional states of order can become stable at low temperature. A simple branching algorithm allows one to predict these additional structures and their diffraction patterns. Theoretical predictions are in excellent agreement with recent experimental findings. Implications for the existence of Tc plateaus are briefly discussed.

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