Lattice dynamics of layered ferroelectric semiconductor compound TlGaSe2

We present the first-principles calculation of the lattice dynamics of the TlGaSe2 ternary semiconductor having highly anisotropic crystal structure. Calculations have been performed using open-source code ABINIT on the basis of the density functional perturbation theory within the plane-wave pseudopotential approach. Results on the frequencies of phonon modes in the centre of Brilloin zone and the dispersion of transverse shear acoustic branch of the phonon spectra agree well with the experimental data on Raman scattering, infrared reflectivity and ultrasound wave propagation in TlGaSe2. The calculated and experimental temperature dependencies of heat capacity are in a good agreement up to the room temperature. Along the layer, the low-frequency acoustic branch displays the bending wave behavior which is characteristic of the layer crystal structures. (C) 2010 Elsevier Ltd. All rights reserved.