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[期刊论文]

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

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author:

Wen, J. (Wen, J..) [1] | Duan, C.-K. (Duan, C.-K..) [2] | Yin, M. (Yin, M..) [3] | Unfold

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Scopus CSCD

Abstract:

The local coordination structures around the doping Yb 2+ 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 Yb 2+ 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 Yb 2+ 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:

crystal-field parameters; distortion; local coordination structure; sodium and potassium halides

Community:

  • [ 1 ] [Wen, J.]Department of Physics, University of Science and Technology of China, Hefei 230026, China
  • [ 2 ] [Duan, C.-K.]Department of Physics, University of Science and Technology of China, Hefei 230026, China
  • [ 3 ] [Yin, M.]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, Russian Federation
  • [ 5 ] [Orlovskii, Yu.V.]Institute of Physics, University of Tartu, Riia 142, Tartu 51014, Estonia
  • [ 6 ] [Xia, S.-D.]Department of Physics, University of Science and Technology of China, Hefei 230026, China
  • [ 7 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China

Reprint 's Address:

  • [Duan, C.-K.]Department of Physics, University of Science and Technology of China, Hefei 230026, China

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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

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 1

30 Days PV: 0

Affiliated Colleges:

操作日志

管理员  2024-04-02 07:14:49  更新被引

管理员  2020-11-20 12:27:46  创建

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