Optical properties of the HoGa3(BO3)(4)crystal: experiment andab initiocalculation

S. N. Krylova, A. S. Aleksandrovsky, E. M. Roginskii, A. A. Krylov, I. A. Gudim & A. N. Vtyurin. FERROELECTRICS https://doi.org/10.1080/00150193.2020.1722015

Single crystal of HoGa3(BO3)(4)has been grown using solution-melt synthesis. The optical band gap determined from the measured absorption spectrum is due to direct allowed transition and equals to 4.14 eV. The optical properties of this crystal are calculated by the plane-wave pseudo-potential method based on density functional theory. The structure of the crystal has been optimized. The electronic structure of HoGa3(BO3)(4)is calculated. The experimental and theoretical fundamental absorption spectra are compared. The calculated bandgap is in good agreement with the experimental data.