Ab initio calculation of the dynamical properties of PPP and PPV

Details Ab initio calculation of the dynamical properties of PPP and PPV Ab initio calculation of the dynamical properties of PPP and PPV

2006-02-23

arxiv.org/abs/cond-mat/0602561v1

Braz. J. Phys. 36(2a), 501-504(2006)

Physics

Condensed Matter

Materials Science

5 pages, 7 figures, accepted for publication in Braz. J. Phys., special number, Proceedings of BWSP-12, 12th Brazilian Worksho

Scientific paper

10.1590/S0103-97332006000300072

In this work, we have calculated the vibrational modes and frequencies of the crystalline PPP (in both the Pbam and Pnnm symmetries) and PPV (in the P21/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.

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