Ab-initio calculations of Judd-Ofelt intensity parameters for transitions between crystal-field levels - Details

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Abstract：

Wavefunction-based　ab-initio　calculations　of　the　electric-dipole　moments　of　4fN-4fN　transitions　of　lanthanide　ions　are　performed　to　extract　the　Atpλ　intensity　parameters.　The　extraction　method　is　an　extension　of　our　earlier　calculations　of　crystal-field　(CF)　parameters　for　lanthanide　ions　in　crystals.　The　CASSCF/RASSI-SO　(Complete-Active-Space　Self-Consistent-Field/Restricted-Active-Space　State-Interaction　Spin-Orbit)　calculations　have　been　carried　out　on　the　chosen　model　system　of　CaF　2:　Ce3+　with　an　interstitial　fluoride　ion　(Fi-)　on　z-axis　(Ce3+　ion　occupying　the　C4v　symmetry　site).　In　consideration　of　the　site　symmetry　and　the　coordination　situation　of　Ce　3+　ion　at　C4v　site　in　CaF2　as　well　as　the　superposition　model　(SM),　the　calculated　intensity　parameters　for　Ce　3+　ion　can　be　classified　into　three　categories,　and　detailed　discussions　are　then　given.　©　2013　Elsevier　B.V.

Keyword：

Ab-initio; Electric dipole moment; Lanthanide ion; Superposition model; Transition intensity parameters

Community：

[ 1 ] [Wen, J.]School of Physics and Electric Engineering, Anqing Normal University, Anqing 246011, China
[ 2 ] [Wen, J.]Department of Physics, University of Science and Technology of China, Hefei 230026, China
[ 3 ] [Reid, M.F.]Department of Physics and Astronomy, MacDiarmid Institute for Advanced Materials and Nanotechnology, University of Canterbury, P B 4800, Christchurch, New Zealand
[ 4 ] [Ning, L.]Department of Physics, Anhui Normal University, Wuhu 241000, China
[ 5 ] [Zhang, J.]School of Physics and Electric Engineering, Anqing Normal University, Anqing 246011, China
[ 6 ] [Zhang, Y.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 7 ] [Duan, C.-K.]Department of Physics, University of Science and Technology of China, Hefei 230026, China
[ 8 ] [Yin, M.]Department of Physics, University of Science and Technology of China, Hefei 230026, China

Reprint 's Address：

[Wen, J.]School of Physics and Electric Engineering, Anqing Normal University, Anqing 246011, China

Email：

wenjunkd@mail.ustc.edu.cn

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Source ：

Journal of Luminescence

ISSN： 0022-2313

Year： 2014

Volume： 152

Page： 54-57

2 . 7 1 9

JCR@2014

3 . 3 0 0

JCR@2023

ESI HC Threshold：213

JCR Journal Grade：1

CAS Journal Grade：2

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WoS CC Cited Count：

SCOPUS Cited Count： 14

ESI Highly Cited Papers on the List： 0 Unfold All

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Chinese Cited Count：

30 Days PV： 1

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