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First Principles Calculation of Oxygen Ordering in YBa2Cu3O7-y

Published online by Cambridge University Press:  16 February 2011

P. A. Sterne  and
L. T. Wille
P. A. Sterne
Affiliation:
Lawrence Livermore National Laboratory, Livermore, CA 94550
L. T. Wille
Affiliation:
Department of Physics, Florida Atlantic University, Boca Raton, FL 33431
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Abstract

We have performed a number of first principles electronic structure calculations for YBa 2Cu 3O7_y with different oxygen orderings and concentrations. The resulting total energies have been used to assess the applicability of some of the proposed models for oxygen ordering in this system. We find that the results are consistent with an Ising-like model with asymmetric next-neighbor interactions between oxygen sites. We determine effective interaction parameters from the first principles calculations and use them to compute the phase diagram for the system, which is in excellent agreement with experiment for the tetragonal-orthorhombic I transition.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 193: Symposium Q – Atomic Scale Calculations of Structure in Materials , 1990 , 35
Copyright
Copyright © Materials Research Society 1990

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References

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