2012
DOI: 10.1039/c2jm31631e
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Electronic properties and 4f → 5d transitions in Ce-doped Lu2SiO5: a theoretical investigation

Abstract: The electronic properties and the 4f→5d transitions of the dopant Ce

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Cited by 53 publications
(34 citation statements)
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“…Table 3. We see that, besides its expected importance for the 4f 1 levels, the inclusion of the spin-orbit coupling increases the 5d 1 level energies uniformly by around $1000 cm À1 , as was observed in previous studies on Ce-doped inorganic compounds [23,24].…”
Section: Optimized Local Structures Of Ce 3+ In B-ca 2 Siosupporting
confidence: 57%
See 1 more Smart Citation
“…Table 3. We see that, besides its expected importance for the 4f 1 levels, the inclusion of the spin-orbit coupling increases the 5d 1 level energies uniformly by around $1000 cm À1 , as was observed in previous studies on Ce-doped inorganic compounds [23,24].…”
Section: Optimized Local Structures Of Ce 3+ In B-ca 2 Siosupporting
confidence: 57%
“…More details on the calculation can be found in Refs. [23,24]. A relativistic effective core potential ([Kr] core) with a (14s10p10d8f3g)/[6s5p6d4f1g] Gaussian valence basis set from Ref.…”
Section: Computational Detailsmentioning
confidence: 99%
“…It is worth to mention that earlier quantum chemical investigations of 4f systems were mainly carried out at the CASSCF/CASPT2 (complete active space secondorder perturbation theory) level [36][37][38][39][40]. Here we report results of variational MRCI calculations: unlike nonvariational methods, the calculated energy is in this case always higher than the actual energy.…”
Section: Basic Electronic Structurementioning
confidence: 90%
“…[32][33][34][35] And the difference of the crystal field splitting e cfs of these two Ce sites in CsCe 2 Br 7 is evaluated using the following equations: 36 The calculated values of D d are 1.58 Â 10 À4 and 0.28 Â 10 À4 for these two CeBr 7 polyhedra.…”
Section: Temperature Dependent Optical and Rl Propertiesmentioning
confidence: 99%