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First-principle calculation for absorption spectrum of Cr4+:Ca2MgSi2O7 (akermanite)
Author(s): Takugo Ishii; K. Fujimura; K. Ogasawara; I. Tanaka; H. Adachi
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Paper 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 CS symmetry at Cr4- 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.

Paper Details

Date Published: 23 March 2001
PDF: 9 pages
Proc. SPIE 4350, Laser Optics 2000: Solid State Lasers, (23 March 2001); doi: 10.1117/12.420949
Show Author Affiliations
Takugo Ishii, Kyoto Univ. (Japan)
K. Fujimura, Kyoto Univ. (Japan)
K. Ogasawara, Kyoto Univ. (Japan)
I. Tanaka, Kyoto Univ. (Japan)
H. Adachi, Kyoto Univ. (Japan)

Published in SPIE Proceedings Vol. 4350:
Laser Optics 2000: Solid State Lasers
Vladimir I. Ustugov, Editor(s)

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