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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 Yb2+. 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.
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CHINESE PHYSICS B
ISSN: 1674-1056
CN: 11-5639/O4
Year: 2012
Issue: 3
Volume: 21
1 . 1 4 8
JCR@2012
1 . 5 0 0
JCR@2023
ESI Discipline: PHYSICS;
JCR Journal Grade:3
CAS Journal Grade:4
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ESI Highly Cited Papers on the List: 0 Unfold All
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30 Days PV: 0
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