Ab Initio Calculations of Phonon Dispersion in ZnGa2Se4

Resumo

In the context of density functional theory, the phonon density of states and phonon dispersion are calculated for ZnGa₂Se₄. The temperature dependence of the heat capacity of ZnGa₂Se₄ in the temperature range 5–400 K is obtained. The calculated frequencies and symmetries of phonon modes in the center of the Brillouin zone are in good agreement with experimental data obtained by Raman spectroscopy and infrared spectroscopy.