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Charge-State Stability and Optical Transitions of Oxygen Impurities in Barium Fluoride Crystal

Published online by Cambridge University Press:  21 February 2011

L. M. Wang ,
L. Y. Chen  and
X. Wu
L. M. Wang
Affiliation:
Pohl Institute of Solid State Physics, Tongji University, Shanghai 200092, P. R., China
L. Y. Chen
Affiliation:
Pohl Institute of Solid State Physics, Tongji University, Shanghai 200092, P. R., China
X. Wu
Affiliation:
Pohl Institute of Solid State Physics, Tongji University, Shanghai 200092, P. R., China
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Abstract

The linear combination of atomic orbital-molecular orbital embedded-cluster is used to investigate the electronic structure and binding energies of small oxygen impurity clustersin the local density theory. Binding energies for substitutional oxygen ions in BaF2 crystal are studied for its 2–, 1–, and 0 charge states. These are used to assess charge-state stability. The energy eigenvalue spectra and optical transitions are obtained by transition state calculations for the oxygen impurities. These results of optical transition calculations obtained are very good and provide a useful interpretation of the ultraviolet-absorption experiments.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 348 , 1994 , 399
Copyright
Copyright © Materials Research Society 1994

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References

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