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Defect-free and Defective Surfaces of the Pyrochlore Oxide La2Zr2O7: A Theoretical Study

Published online by Cambridge University Press:  07 July 2011

Yves A. Mantz
Yves A. Mantz*
Affiliation:
U.S. Department of Energy, National Energy Technology Laboratory, 3610 Collins Ferry Road and PO Box 880, Morgantown, WV 26507, U.S.A.
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Abstract

In this work, the low index faces of lanthanum zirconate (La2Zr2O7, LZ) are studied at the level of density-functional theory, representing the first theoretical attempt to characterize the surfaces of a pyrochlore oxide. All possible surface terminations formed by cleaving a perfect crystal are considered, as well as selected defective surfaces. After deriving the expression for the free energy of an LZ surface, surface free energies are computed. The most stable surface terminations are identified, their geometric and electronic structures discussed, and a motivation provided for calculating ratios of certain surface free energies more accurately for comparison to experimental results that will be obtained.

Keywords

catalyticoxideelectronic structure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1370: Symposium YY – Computational Semiconductor Materials Science , 2011 , mrss11-1370-yy09-08
Copyright
Copyright © Materials Research Society 2011

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References

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