Experimental and First-Principles Analysis of 4<I>f</I>–5<I>d</I> Absorption Spectrum for Ce<SUP>3+</SUP> in LiYF<SUB>4</SUB> Considering Lattice Relaxation

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  • Watanabe Shinta
    Department of Chemistry, School of Science and Technology, Kwansei Gakuin University
  • Ogasawara Kazuyoshi
    Department of Chemistry, School of Science and Technology, Kwansei Gakuin University

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  • Experimental and first-principles analysis of 4f-5d absorption spectrum for Ce[3+] in LiYF4 considering lattice relaxation

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Abstract

In this paper, we investigated the 4f–5d absorption spectrum of Ce3+ in LiYF4 based on first-principles calculations. In order to take into account the effect of lattice relaxation, the local structure around Ce3+ was optimized based on a pseudopotential plane wave method using the CASTEP code. The scalar relativistic effects were taken into account in this calculation. The results indicated that the position of Ce3+ was shifted to an off-center position along c-axis by 0.074 Å, resulting in a symmetry reduction of Ce3+ site from S4 to C2. In order to calculate the theoretical absorption spectra, the fully-relativistic four-component molecular orbital (MO) calculations were also performed using a cluster model constructed from the optimized structure. The theoretical 4f–5d absorption spectrum of Ce3+ in LiYF4 obtained for the optimized structure was in good agreement with the experimental one. Especially the five peaks in the experimental spectrum were reproduced without any empirical parameters for the first time.

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