First-principles calculation for electronic structures of Ce3+-doped solid-state laser crystals

Takugo Ishii; Tetsuya Tohei; Koji Fujimura; Kazuyoshi Ogasawara; Hirohiko Adachi

Laser 2001 - World of Photonics 15th International Conference on Lasers and Electrooptics in Europe
Technical Digest Series (Optica Publishing Group, 2001),
paper PS89

First-principles calculation for electronic structures of Ce³⁺-doped solid-state laser crystals

Takugo Ishii, Tetsuya Tohei, Koji Fujimura, Kazuyoshi Ogasawara, and Hirohiko Adachi

The European Conference on Lasers and Electro-Optics 2001

Munich Germany
18–22 June 2001
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T. Ishii, T. Tohei, K. Fujimura, K. Ogasawara, and H. Adachi, "First-principles calculation for electronic structures of Ce3+-doped solid-state laser crystals," in Laser 2001 - World of Photonics 15th International Conference on Lasers and Electrooptics in Europe, Technical Digest Series (Optica Publishing Group, 2001), paper PS89.

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Abstract

Absorption spectra concerning 4f→5d transition of Ce³⁺-doped solid-state laser crystals were analysed by ab-initio fully relativistic molecular orbital (MO) method [1]. The method is based on different theoretical framework from the popular crystal field (CF) theory, and the following are the features: 1. Free from adjustable parameters, 2. free from limitation on model size, and 3. covalency is directly considered by linear combination of atomic orbitals.

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