Effective Hamiltonian parameters for ab initio energy-level calculations of SrCl2:Yb2+ and CsCaBr3:Yb2+

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F13%3A00398444" target="_blank" >RIV/61388963:_____/13:00398444 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1088/0953-8984/25/41/415504" target="_blank" >http://dx.doi.org/10.1088/0953-8984/25/41/415504</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1088/0953-8984/25/41/415504" target="_blank" >10.1088/0953-8984/25/41/415504</a>

Result language
angličtina
Original language name
Effective Hamiltonian parameters for ab initio energy-level calculations of SrCl2:Yb2+ and CsCaBr3:Yb2+
Original language description
Calculated energy levels from recent ab initio studies of the electronic structure of SrCl2:Yb2+ and CsCaBr3:Yb2+ are fitted with a semi-empirical 'crystal-field' Hamiltonian, which acts within the model space 4f(14) + 4f(13)5d + 4f(13)6s. Parameters areobtained for the minima of the potential energy curves for each energy level and also for a range of anion-cation separations. The parameters are compared with published parameters fitted to experimental data and to atomic calculations. The states withsignificant 4f(13)6s character give a good approximation to the impurity-trapped exciton states that appear in the ab initio calculations.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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