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Charge-Transfer Transitions of RE3+ —O2– Associates in BaF2 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

Local-density-functional calculations have been performed to study the electronic structure and charge-transfer transitions of RE3+ —O2–(RE=Eu and Tm) associates in barium fluoride crystal. These systemsare simulated by small clusters which are surrounded by over 2000 point charges. It is found that the presence of oxygen in the lattice strongly influences the optical propertiesof RE3+ ions. The charge transfer transitions of RE3+O2– and RE ions with ligand F— ions derived from the embedded cluster are equal to 5.1 eV and 6.2 eV. The energy gap derived from the HFS model with REOBa2F6 clusters embedded in the crystal is 9.8 eV,which is near the experimental results.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 348 , 1994 , 407
Copyright
Copyright © Materials Research Society 1994

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References

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