Abstract
Phonon spectra of two novel nonlinear optical crystals, PbGa2GeSe6 and PbGa2GeS6, are studied experimentally by Raman and infrared reflection spectroscopy and theoretically by density functional theory (DFT) lattice dynamics calculations. The experimental peak frequencies are compared with calculated vibration frequencies, and a very reasonable agreement is established. A comparative analysis of results for PbGa2GeSe6 and PbGa2GeS6 with earlier reported data on relevant binary and ternary metal chalcogenides clearly indicates that the similarity of their phonon spectra stems from the presence of GeS4 and GeSe4 tetrahedra as structural building blocks.
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