First-principles study of the local structure and crystal field of Yb 2+ in sodium and potassium halides - Details

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Abstract：

The　local　coordination　structures　around　the　doping　Yb2+　ions　in　sodium　and　potassium　halides　were　calculated　by　using　the　first-principles　supercell　model.　Both　the　cases　with　and　without　the　charge　compensation　vacancy　in　the　local　environment　of　the　doping　Yb2+　were　calculated　to　study　the　effect　of　the　doping　on　the　local　coordination　structures　of　Yb　2+.　Using　the　calculated　local　structures,　we　obtained　the　crystal-field　parameters　for　the　Yb2+　ions　doped　in　sodium　and　potassium　halides　by　a　method　based　on　the　combination　of　the　quantum-chemical　calculations　and　the　effective　Hamiltonian　method.　The　calculated　crystal-field　parameters　were　analyzed　and　compared　with　the　fitted　results.　©　2012　Chinese　Physical　Society　and　IOP　Publishing　Ltd.

Keyword：

Calculations Crystal structure Distortion (waves) Hamiltonians Potassium compounds Quantum chemistry Sodium compounds

Community：

[ 1 ] [Wen, Jun]Department of Physics, University of Science and Technology of China, Hefei 230026, China
[ 2 ] [Duan, Chang-Kui]Department of Physics, University of Science and Technology of China, Hefei 230026, China
[ 3 ] [Yin, Min]Department of Physics, University of Science and Technology of China, Hefei 230026, China
[ 4 ] [Orlovskii, Yu.V.]Prokhorov General Physics Institute RAS, 38 Vavilov st., Moscow 119991, Russia
[ 5 ] [Orlovskii, Yu.V.]Institute of Physics, University of Tartu, Riia 142, Tartu 51014, Estonia
[ 6 ] [Xia, Shang-Da]Department of Physics, University of Science and Technology of China, Hefei 230026, China
[ 7 ] [Zhang, Yong-Fan]Department of Chemistry, Fuzhou University, Fuzhou 350002, China

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ckduan@ustc.edu.cn

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Source ：

Chinese Physics B

ISSN： 1674-1056

Year： 2012

Issue： 3

Volume： 21

1 . 1 4 8

JCR@2012

1 . 5 0 0

JCR@2023

JCR Journal Grade：3

CAS Journal Grade：4

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SCOPUS Cited Count：

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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