Thermal properties of 1T-TaS2 at the onset of charge density wave states

The crystal lattice plays an essential role in the charge density wave (CDW) phase transition together with the electron system through electron-phonon interactions. The CDW in the layered compound 1T-TaS2 at low temperatures has a commensurate phase, which causes superlattice points to appear in the Brillouin zone of the undistorted phase. Since the effect of CDWs is to directly modulate the lattice, it is evident that an investigation that looks directly at the phonon frequencies would be most instructive in examining this phenomenon. Hence the Born-von Karman formalism, in which the equilibrium conditions are fulfilled, has been employed for the calculation of phonon frequency distribution curves of 1T-TaS2 both in the normal and in the commensurate charge density wave (CCDW) phases. A folding technique has been adopted for the calculation in the CCDW phase. The phonon distribution and some dominant phonon frequencies for both the phases have been reported. With these results the thermal properties such as specific heat capacity, Debye Waller factor and thermal conductivity have been worked out, and are compared with the available experimental results. (C) 2010 Elsevier B.V. All rights reserved.