Ab initio calculation of the dynamical properties of PPP and PPV

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dc.creatorde Sousa, R. L.
dc.creatorAlves, H. W. Leite
dc.date2006-02-23
dc.date.accessioned2026-07-07T07:01:55Z
dc.date.available2026-07-07T07:01:55Z
dc.descriptionIn 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.
dc.description5 pages, 7 figures, accepted for publication in Braz. J. Phys., special number, Proceedings of BWSP-12, 12th Brazilian Workshop on Semiconductor Physics
dc.identifierhttps://arxiv.org/abs/cond-mat/0602561
dc.identifierhttp://arxiv.org/abs/cond-mat/0602561
dc.identifierBraz. J. Phys. 36(2a), 501-504(2006)
dc.identifierdoi:10.1590/S0103-97332006000300072
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/108426
dc.subjectMaterials Science
dc.subjectOther Condensed Matter
dc.titleAb initio calculation of the dynamical properties of PPP and PPV
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