First-principles relativistic calculation for 4f-5d transition energy of Ce in various fluoride hosts |
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| Authors: | Shinta Watanabe Takugo Ishii Kazuyoshi Ogasawara |
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| Institution: | a Department of Chemistry and Open Research Center for Coordination Molecule-based Devices, School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo 669-1337, Japan
b Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan |
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| Abstract: | In this paper, we investigated the 4f-5d transition energy of Ce3+ in various fluoride hosts based on the first-principles discrete-variational Dirac-Slater (DV-DS) calculations using Slater's transition-state theory. Especially, we focused on the lowest energy peak (1st peak) of 4f-5d transition for Ce3+ impurities. As the host crystals, we adopted the 15 fluorides, for which the experimental data of the lowest energy peak (1st peak) in 4f-5d transitions were available from literature except for NaMgF3 and BaMgF4. A high correlation between the experimental 1st peak energies and the theoretical ones was obtained which suggests a possibility to predict the 4f-5d transition energy of Ce3+ in various fluoride hosts using the first-principles calculation. |
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| Keywords: | First-principles calculation Relativistic effects 4f-5d transition Cerium Fluorides |
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