Experimental and First-Principles Analysis of 4f-5d Absorption Spectrum for Ce^<3+> in LiYF_4 Considering Lattice Relaxation(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
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概要
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In this paper, we investigated the 4f-5d absorption spectrum of Ce^<3+> in LiYF_4 based on first-principles calculations. In order to take into account the effect of lattice relaxation, the local structure around Ce^<3+> 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 Ce^<3+> was shifted to an off-center position along c-axis by 0.074Å, resulting in a symmetry reduction of Ce^<3+> site from S_4 to C_2. In order to calculate the theoretical absorption spectra, the fullyrelativistic 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 Ce^<3+> in LiYF_4 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.
- 2008-08-15
著者
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WATANABE Shinta
Department of Chemistry, School of Science and Technology, Kwansei Gakuin University
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OGASAWARA Kazuyoshi
Department of Chemistry, School of Science and Technology, Kwansei Gakuin University
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Watanabe Shinta
Department Of Chemistry School Of Science And Technology Kwansei Gakuin University
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Ogasawara Kazuyoshi
Department Of Chemistry School Of Science And Technology Kwansei Gakuin University
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