DocumentCode :
1476120
Title :
First Principle Calculation of 
Absorption Spectra of  calculations have been performed in embedded-cluster approach. All our results were obtained with taking into account the lattice relaxation in the presence of trivalent impurity ion. The calculation have been made both for cubic and tetragonal centers. For the tetragonal centers we estimate the crystal field splitting of <i>e</i><sub>g</sub> level.</div>
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<div class='leftDiv labelDiv col-xs-4 col-sm-2 fullRecLabelEnglish'>Keywords : </div><div class='valueDiv leftDirection leftAlign col-xs-8 col-sm-10 fullRecValueEnglish'>ab initio calculations; absorption coefficients; barium compounds; calcium compounds; cerium; crystal field interactions; density functional theory; doping; impurities; photoluminescence; praseodymium; strontium compounds; ultraviolet spectra; BaF<sub>2</sub>:Ce; BaF<sub>2</sub>:Pr; CaF<sub>2</sub>:Ce; CaF<sub>2</sub>:Pr; SrF<sub>2</sub>:Ce; SrF<sub>2</sub>:Pr; alkaline earth fluoride matrix doping; crystal field splitting; cubic centers; density-functional theory calculations; df-absorption spectra; e<sub>g</sub> level; embedded-cluster approach; first principle calculation; lattice relaxation; tetragonal centers; trivalent impurity ion; Absorption; Crystals; Discrete Fourier transforms; Earth; Impurities; Ions; Lattices; <formula formulatype=)
${rm Ce}^{3+}$ -doping; ${rm Pr}^{3+}$
fLanguage :
English
Journal_Title :
Nuclear Science, IEEE Transactions on
Publisher :
ieee
ISSN :
0018-9499
Type :
jour
DOI :
10.1109/TNS.2012.2187931
Filename :
6172633
Link To Document :
