Structural, Electronic and Vibrational Properties of YAl3(BO3)4

Abstract

The crystal structure of YAl₃(BO₃)₄ is obtained by Rietveld refinement analysis in the present study. The dynamical properties are studied both theoretically and experimentally. The experimental Raman and Infrared spectra are interpreted using the results of <i>ab initio</i> calculations within density functional theory. The phonon band gap in the Infrared spectrum is observed in both trigonal and hypothetical monoclinic structures of YAl₃(BO₃)₄. The electronic band structure is studied theoretically, and the value of the band gap is obtained. It was found that the YAl₃(BO₃)₄ is an indirect band gap dielectric material.