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The Atomic Geometry of the Reconstructed (001) Surface of the Rutile Phase of SnO2

Published online by Cambridge University Press:  25 February 2011

Charles B. Duke  and
Michael R. Thompson
Charles B. Duke
Affiliation:
Molecular Science Research Center Battelle Pacific Northwest Laboratory Box 999 Richland, Washington
Michael R. Thompson
Affiliation:
Molecular Science Research Center Battelle Pacific Northwest Laboratory Box 999 Richland, Washington
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Abstract

The tight-binding total energy formalism developed for tetrahedrally coordinated compound semiconductors has been extended to rutile-structure oxides and applied to calculate the surface atomic geometry and electronic structure of SnO2 (001). Two stable structures, separated by an energy barrier, are found. The first consists of slightly relaxed surface geometry with the top layer oxygen atoms relaxed outward by approximately 0.12A, and cations inward by 0.25A. The second geometry is a more massively reconstructed surface in which the four-coordinate surface Sn atoms attain highly distorted tetrahedral coordination.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 159: Symposium C – Atomic Scale Structure of Interfaces , 1989 , 235
Copyright
Copyright © Materials Research Society 1990

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References

REFERENCES

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