Spectroscopy of YAl₃(BO₃)₄:Cr³⁺ crystals following first principles and crystal field calculations

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.

Keywords:

• optical absorption
• electronic structure
• YAB
• crystal field parameter

Acknowledgements

The authors appreciate the financial support of the Polish Ministry of Sciences and Higher Education, Key Project POIG.01.03.01-14-016/08 “New Photonic Materials and their Advanced Applications”.