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Crystal Structure, Electronic Structure, and Luminescence of Cs 2 KYF 6 :Pr 3+
Author(s) -
Schiffbauer Daniel,
Wickleder Claudia,
Meyer Gerd,
Kirm Marco,
Stephan Michael,
Schmidt Peter C.
Publication year - 2005
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200500316
Subject(s) - ion , atomic physics , crystal structure , excitation , luminescence , electronic structure , crystal (programming language) , activator (genetics) , nanosecond , lattice (music) , physics , chemistry , molecular physics , materials science , crystallography , condensed matter physics , optics , quantum mechanics , laser , acoustics , programming language , biochemistry , computer science , gene
The crystal structure, electronic states and VUV spectroscopic behaviour of Cs 2 KYF 6 doped with Pr 3+ ions have been investigated both by experimental and theoretical methods. Cs 2 KYF 6 ( ${\rm F}m{\bar 3}m$ , Z = 4, a = 945.5(3) pm, R1 all = 0.0297) crystallizes with the cubic elpasolite type of structure. The local relaxation of the activator ions in the host lattices has been calculated by the projector augmented wave method (computer code VASP). The electronic states have been calculated using a spin density functional procedure based on the atomic sphere approximation (computer code ASW). VUV spectroscopic measurements show fast 4f 1 5d 1 → 4f 2 emission of nanosecond duration as well as slow 4f 2 → 4f 2 emission depending on the excitation energy which indicates the occupation of different sites in the host lattice. This assumption was verified by a recently developed quantum mechanical method. The combination of the experimental and the theoretical results show that the Pr 3+ ions are occupying three different sites, namely the Y 3+ and the Cs + site as well as the K + site.