DocumentCode :
1518159
Title :
Author :
Myasnikova, Alexandra ; Radzhabov, Evgeny ; Mysovsky, Andrey
Author_Institution :
A.P. Vinogradov Inst. of Geochem., Russian Acad. of Sci., Irkutsk, Russia
Volume :
57
Issue :
3
fYear :
2010
fDate :
6/1/2010 12:00:00 AM
Firstpage :
1193
Lastpage :
1195
Abstract :
In this paper we present the results of ab initio calculations of charge-transfer absorption bands in Eu3+ and Yb3+-doped CaF2 and SrF2 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.
Keywords :
ab initio calculations; calcium compounds; charge transfer states; cluster approximation; density functional theory; doping; europium; impurity states; interstitials; strontium compounds; valence bands; ytterbium; 2p states; 4f state; CaF2:Eu; CaF2:Yb; SrF2:Eu; SrF2:Yb; ab initio calculations; charge transfer absorption bands; charge transfer transitions; density functional theory calculations; doped crystals; embedded cluster approach; impurity ion; interstitial fluorine; low-energy absorption band; trivalent rare-earth ion; valence band; Absorption; Charge transfer; Crystals; Electrons; Helium; Impurities; Lattices; Nearest neighbor searches; Neural networks; Photonic band gap; Alkali-earth fluoride; Eu$^{3+}$ $^{3+}$
fLanguage :
English
Journal_Title :
Nuclear Science, IEEE Transactions on
Publisher :
ieee
ISSN :
0018-9499
Type :
jour
DOI :
10.1109/TNS.2009.2035698
Filename :
5485188
Link To Document :
