Abstract
This paper presents the results of the first-principles density functional theory calculation of the phonon spectrum of the β-GaS semiconductor with a layered structure. The elastic constants and velocities of sound along and across the layers of the β-GaS semiconductor have been determined. Investigation of the equilibrium structure and the phonon spectrum of the (0001) surface of the β-GaS crystals has demonstrated that the bulk and surface structural and dynamical properties of these crystals differ only slightly. The calculated frequencies and symmetries of phonon modes at the center of the Brillouin zone of the semiconductor are in satisfactory agreement with the experimental data obtained from the Raman and infrared spectra.
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Original Russian Text © Z.A. Dzhakhangirli, 2012, published in Fizika Tverdogo Tela, 2012, Vol. 54, No. 5, pp. 1024–1027.
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Dzhakhangirli, Z.A. First-principles investigation of the phonon spectrum of β-GaS. Phys. Solid State 54, 1092–1095 (2012). https://doi.org/10.1134/S1063783412050083
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DOI: https://doi.org/10.1134/S1063783412050083