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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.
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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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