Crystal field interactions between Ce3+ ion and fluoride ligands: a theoretical investigation. (19th August 2015)

• Record Type: Journal Article
• Authors: Wen, Jun; Ning, Lixin; Huang, Yucheng; Zhan, Shengbao; Zhang, Jie; Duan, Chang-Kui; Yin, Min
• Is Part Of: Materials research express. Volume 2:Number 8(2015)
• Publication Date: 2015-08-19
• Subjects: superposition model -- ab-initio calculations -- crystal field interactions -- Ce3+ -- fluorides; Materials science -- Research -- Periodicals; Materials science -- Periodicals; 620.11
• DOI: 10.1088/2053-1591/2/8/086202
• Languages: English
• ISSNs: 2053-1591

Abstract

Abstract: Superposition model (SM) analyses combined with ab initio calculations are presented to investigate crystal field interactions between Ce 3+ ions and their fluoride ligands. On the basis of energies and wave functions derived from complete active space self-consistent field (CASSCF) embedded cluster calculations, 4f and 5d crystal field parameters (CFPs) for Ce 3+ in three typical fluoride compounds (Cs2 NaYF6, CaF2 and KMgF3 ) are extracted, showing a good agreement with available experimental data. Moreover, the SM intrinsic parameters, which are usually used to depict physical interactions between the dopant and its ligands, are determined from the ab initio calculated CFPs. The aim of this work is to obtain the quantitative dependence of intrinsic parameters on geometric structures around Ce 3+ in fluoride compounds. Thus, the spectral parameters and further the spectroscopic properties of Ce-doped fluoride compounds would be conveniently predicted according to the calculations and analyses in the present work.