Ab initio calculation of the structure and optical properties of lead oxyhalides Pb3O2 X 2 (X = Cl, Br, I)
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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 Pb3O2 X 2 (X = Cl, Br, I) is performed.
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