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Theoretical Studies of Defects in Binary and Ternary Oxides*

Published online by Cambridge University Press:  26 February 2011

W. Y. Ching ,
D. E. Ellis  and
D. J. Lam
W. Y. Ching
Affiliation:
Physics Department, University of Missouri-Kansas City, Kansas City, MO
D. E. Ellis
Affiliation:
Physics Department, Northwestern University, Evanston, IL 60201
D. J. Lam
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439
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Extract

In the past decade, there has been an explosive development of computational techniques utilizing high-speed computers to study the electronic and atomic structural properties of solids. These techniques form an important compliment to laboratory experiments for providing a better understanding of spectroscopic properties, as well as the energetics of the solid systems. For ideal metallic and semiconducting crystal lattice with translational symmetry, the conventional energy band structure approaches are capable to provide a good degree of precision in both electronic structure and system energies. On the other hand the molecular-cluster model represents a convenient method of studying those properties that are primarily a function of the local environment of the system, such as vacancy, substitutional and interstitial defects.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 82: Symposium I – Characterization of Defects in Materials , 1986 , 181
Copyright
Copyright © Materials Research Society 1987

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Footnotes

*

Work supported by the U.S. Department of Energy, Basic Energy Sciences-Materials Science, under contract W-31-109-Eng-38.

References

REFERENCES

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