Ab initio calculation of the structure and optical properties of lead oxyhalides Pb3O2X2 (X = Cl,Br, I) |
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| Authors: | D. O. Zakiryanov V. A. Chernyshev I. D. Zakiryanova T. V. Yaroslavtseva |
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| Affiliation: | 1.Ural Federal University,Yekaterinburg,Russia;2.Institute of High-Temperature Electrochemistry, Ural Branch,Russian Academy of Sciences,Yekaterinburg,Russia |
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| 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 Pb3O2 X 2 (X = Cl, Br, I) is performed. |
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