Ab initio Calculations of Phonon Dispersion in CdGa2S4

Resumo

Abstract—The phonon spectrum of CdGa₂S₄ has been experimentally investigated by Raman spectroscopy and theoretically analyzed using the density functional theory (DFT). Eleven active Raman modes (at 83, 135, 165, 219, 243, 260, 310, 322, 352, 361, and 392 cm^–1) have been detected and identified. The identification of all vibrational modes is based on consideration of the point symmetry group. The results are compared with the existing experimental IR spectroscopy and Raman scattering data.