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First Principles Calculations to Describe Zirconia Pseudopolymorphs

Published online by Cambridge University Press:  10 February 2011

G. Jomard ,
T. Petit ,
L. Magaud  and
A. Pasturel
G. Jomard
Affiliation:
CEA-Grenoble/DRN/DTP/SECC/LA3C, Av. des Martyrs 38000 Grenoble, FRANCE Laboratoire de Physique et modélisation des Milieux Condensés CNRS B.P. 166, 38042 Grenoble-Cedex, FRANCE
T. Petit
Affiliation:
CEA-Grenoble/DRN/DTP/SECC/LA3C, Av. des Martyrs 38000 Grenoble, FRANCE
L. Magaud
Affiliation:
Laboratoire d'Etude des Propriétés des Solides CNRS B.P. 166, 38042 Grenoble-Cedex, FRANCE
A. Pasturel
Affiliation:
Laboratoire de Physique et modélisation des Milieux Condensés CNRS B.P. 166, 38042 Grenoble-Cedex, FRANCE
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Abstract

The structural and electronic properties of four different structures of zirconia (ZrO2) are studied using ab initio total energy calculations. The calculations are made in the framework of density functional (DFT) and pseudopotential theory. We compare results given within the LDA (Local Density Approximation) and including Generalized Gradient Corrections (GGCs) in the Perdew Wang and Perdew Becke formalisms. We present results for pure and defective zirconia (oxygen vacancies and Zr substitution by Fe) showing the effects of such point defects on tne relative structural stabilities of the different pseudopolymorphs.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 492: Symposium S – Microscopic Simulation of Interfacial Phenomena in Solids… , 1997 , 79
Copyright
Copyright © Materials Research Society 1998

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References

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