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Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations

文献类型：期刊论文

作者Hu, Liusen1,2,3; Reid, Michael F.1,2; Duan, Chang-Kui4; Xia, Shangda3; Yin, Min3
刊名JOURNAL OF PHYSICS-CONDENSED MATTER
出版日期2011-02-02
卷号23页码:8
ISSN号0953-8984
DOI10.1088/0953-8984/23/4/045501
英文摘要A simple method for constructing effective Hamiltonians for the 4f(N) and 4f(N-1)5d energy levels of lanthanide ions in crystals from quantum-chemical calculations is presented. The method is demonstrated by deriving crystal-field and spin-orbit parameters for Ce3+ ions doped in LiYF4, Cs2NaYCl6, CaF2, KY3F10 and YAG host crystals from quantum-chemical calculations based on the DV-X alpha method. Good agreement between calculated and fitted values of the crystal-field parameters is obtained. The method can be used to calculate parameters even for low-symmetry sites where there are more parameters than energy levels.
WOS关键词RARE-EARTH IONS ; EMISSION-SPECTRA ; INTENSITY PARAMETERS ; ELPASOLITE LATTICES ; ABSORPTION ; CE3+ ; TRANSITIONS ; FLUORIDE ; ENERGY ; EXCITATIONS
资助项目China Scholarship Council ; National Natural Science Foundation of China[11011120083] ; National Natural Science Foundation of China[10904139] ; National Natural Science Foundation of China[11074315] ; National Science Foundation of China[10874173] ; National Science Foundation of China[11074245] ; Chinese Academy of Sciences[KJCX2-YW-M11] ; Special Foundation for Talents of Anhui Province, China[2007Z021]
WOS研究方向Physics
语种英语
WOS记录号WOS:000286142800013
出版者IOP PUBLISHING LTD
资助机构China Scholarship Council ; National Natural Science Foundation of China ; National Science Foundation of China ; Chinese Academy of Sciences ; Special Foundation for Talents of Anhui Province, China
源URL[http://119.78.100.186/handle/113462/34935]  
专题中国科学院近代物理研究所
通讯作者Reid, Michael F.
作者单位1.Univ Canterbury, Dept Phys & Astron, Christchurch 8140, New Zealand
2.Univ Canterbury, MacDiarmid Inst Adv Mat & Nanotechnol, Christchurch 8140, New Zealand
3.Univ Sci & Technol China, Dept Phys, Hefei 230026, Peoples R China
4.Chongqing Univ Post & Telecommun, Inst Modern Phys, Chongqing 400065, Peoples R China
推荐引用方式
GB/T 7714		 Hu, Liusen,Reid, Michael F.,Duan, Chang-Kui,et al. Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2011,23:8.
APA Hu, Liusen,Reid, Michael F.,Duan, Chang-Kui,Xia, Shangda,&Yin, Min.(2011).Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations.JOURNAL OF PHYSICS-CONDENSED MATTER,23,8.
MLA Hu, Liusen,et al."Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations".JOURNAL OF PHYSICS-CONDENSED MATTER 23(2011):8.

入库方式： OAI收割

来源：近代物理研究所

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