Spectroscopy of YAl3(BO3)4:Cr3+ crystals following first principles and crystal field calculations |
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| Authors: | M.G. Brik A. Majchrowski L. Jaroszewicz A. Wojciechowski |
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| Affiliation: | 1. Institute of Physics, University of Tartu , Riia 142, Tartu 51014, Estonia;2. Institute of Applied Physics, Military University of Technology , Kaliskiego 2, 00-908 Warsaw, Poland;3. Electrical Engineering Department, Czestochowa University Technology , Armii Krajowej 17, Czestochowa, Poland |
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| Abstract: | The CASTEP module of the Materials Studio package was used for calculations of the structural, electronic and optical properties of pure and Cr3+-doped YAl3(BO3)4 (YAB). The exchange-correlation effects were treated within the generalized gradient approximation with the Perdew–Burke–Ernzerhof functional. The Monkhorst–Pack scheme k-points grid sampling was set at 3?×?3?×?4 for the Brillouin zone. The plane-wave basis set energy cutoff was set at 340?eV; ultrasoft pseudopotentials were used for all chemical elements. The convergence parameters were as follows: total energy tolerance 1?×?10?5?eV/atom, maximum force tolerance 0.03?eV/nm, maximal stress component 0.05?GPa and maximal displacement 0.001?Å. The principal absorption peaks of the studied crystal were identified. The influence of 532?nm?cw, 300?mW laser radiation on the observed absorptions was studied. |
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| Keywords: | optical absorption electronic structure YAB crystal field parameter |
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