Ab Initio Calculation of Charge-Transfer Absorption in CaF and SrF Crystals With Eu ^ and Yb ^ Impurities

In this paper we present the results of ab initio calculations of charge-transfer absorption bands in Eu 3+ and Yb 3+ -doped CaF 2 and SrF 2 crystals, which are due to transitions from the top of valence band to 4f state of trivalent rare-earth ion. The density-functional theory calculations have be...

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Bibliographic Details
Published inIEEE transactions on nuclear science Vol. 57; no. 3; pp. 1193 - 1195
Main Authors Myasnikova, Alexandra, Radzhabov, Evgeny, Mysovsky, Andrey
Format Journal Article
LanguageEnglish
Published New York IEEE 01.06.2010
The Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subjects
Absorption
Alkali-earth fluoride
Charge transfer
Crystals
Electrons
embedded cluster approach
Eu ^{3+} -doping
Impurities
Lattices
Nearest neighbor searches
Neural networks
Photonic band gap
Yb ^{3+} -doping
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Summary:In this paper we present the results of ab initio calculations of charge-transfer absorption bands in Eu 3+ and Yb 3+ -doped CaF 2 and SrF 2 crystals, which are due to transitions from the top of valence band to 4f state of trivalent rare-earth ion. The density-functional theory calculations have been performed in embedded-cluster approach. It was shown that low-energy absorption band is caused by charge-transfer transitions between 2p-states of interstitial fluorine and 4f state of the impurity ion.
ISSN:0018-9499
1558-1578
DOI:10.1109/TNS.2009.2035698