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></div>
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<div class='row g-0 align-items-center mb-2'><div class='col-12 col-md-3 fullRecLabelEnglish fw-bold mb-2 mb-md-0'><span class='text-muted small'>Keywords</span></div><div class='col-12 col-md-9 leftDirection leftAlign'>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