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New Tight-Binding Pair Potentials for Mineral Oxides: Application to β-Cassiterite (110), β-Tridymite (10TO) and Cristobalite (110)

Published online by Cambridge University Press:  26 February 2011

T. J. Godin  and
John P. Lafemina
T. J. Godin
Affiliation:
Molecular Science Research Center, Pacific Northwest Laboratory, Operated for the U. S. Department of Energy by Battelle Memorial Institute under contract DE-AC06-76RLO 1830P.O. Box 999, Richland WA 99352
John P. Lafemina
Affiliation:
Molecular Science Research Center, Pacific Northwest Laboratory, Operated for the U. S. Department of Energy by Battelle Memorial Institute under contract DE-AC06-76RLO 1830P.O. Box 999, Richland WA 99352
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Abstract

Tight-binding, total-energy (TBTE) methods have successfully predicted surface atomic geometries for a variety of semiconducting and insulating materials that are well described by a nearest-neighbor model of interatomic interactions. However, little work has been done on distant-neighbor models, which are required to study many important mineral oxides. In this paper we demonstrate one way in which the TBTE methodology can be extended to these materials. To illustrate this approach, we calculate surface atomic structures for cassiterite SnO2 (110), β-cristobalite SiO2 (110) and βtridymite SiO2 (10TO).

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 278: Symposium W – Computational Methods in Materials Science , 1992 , 187
Copyright
Copyright © Materials Research Society 1992

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