Ab initio calculation of the structure and optical properties of lead oxyhalides Pb3O2X2 (X = Cl, Br, I)

Abstract

Using ab initio methods, we obtained information on the crystal structure, calculated the phonon spectra, and determined the optical properties of oxyhalides Pb₃O₂Br₂ and Pb₃O₂I₂. A compound of Pb₃O₂Br₂ is synthesized, and its phonon spectra are recorded. The experimentally observed vibrational bands are assigned. A comparative analysis of the crystal lattice parameters, the phonon spectra, and the anisotropy parameters of lead oxyhalides Pb₃O₂X₂ (X = Cl, Br, I) is performed.