First-principle calculation for absorption spectrum of Cr4+:Ca2MgSi2O7 (akermanite)

Takugo Ishii; K. Fujimura; K. Ogasawara; I. Tanaka; H. Adachi

doi:10.1117/12.420949

23 March 2001 First-principle calculation for absorption spectrum of Cr⁴⁺:Ca₂MgSi₂O₇ (åkermanite)

Takugo Ishii, K. Fujimura, K. Ogasawara, I. Tanaka, H. Adachi

Author Affiliations +

Proceedings Volume 4350, Laser Optics 2000: Solid State Lasers; (2001) https://doi.org/10.1117/12.420949
Event: Laser Optics 2000, 2000, St. Petersburg, Russian Federation

Abstract

Peak energy and intensity in absorption spectrum of (formula available in paper) (akermanite) were calculated by first-principles method, which we have developed. We investigated the dependence on size of cluster models with (formula available in paper) (without point charges added (formula available in paper) (with additional point charges), and (formula available in paper) models. All the models have low C_S symmetry at Cr^4- site. The best agreement with experimental spectrum was obtained in the larger (formula available in paper) model on the relative peak splittings which originate from the low symmetry, on the spectral anisotropy, and on the relative intensity. We conclude that the covalency between ligands and the outside cations have to be considered for the better description of spectrum in system with low symmetry.

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Takugo Ishii, K. Fujimura, K. Ogasawara, I. Tanaka, and H. Adachi "First-principle calculation for absorption spectrum of Cr⁴⁺:Ca₂MgSi₂O₇ (åkermanite)", Proc. SPIE 4350, Laser Optics 2000: Solid State Lasers, (23 March 2001); https://doi.org/10.1117/12.420949

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