Ab initio calculation of the dynamical properties of PPP and PPV

Abstract

We have calculated the vibrational modes and frequencies of the crystalline PPP (in both the Pbam and Pnnm symmetries) and PPV (in the P2(1)/c symmetry). Our results are in good agreement with the available experimental data. Also, we have calculated the temperature dependence of their specific heats at constant volume, and of their vibrational entropies. Based on our results, at high temperatures, the PPP is more stable in the Pnnm structure than in the Pbam one.