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Ab Initio Calculation of the Dynamical Properties of PPP and PPV

We have calculated the vibrational modes and frequencies of the crystalline PPP (in both the Pbam andPnnm symmetries) and PPV (in the P21/c symmetry). Our results are in good agreement with the availableexperimental data. Also, we have calculated the temperature dependence of their specific heats at...

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發表在:Brazilian Journal of Physics
Main Authors: H. W. Leite Alves, R. L. de Sousa
格式: Artigo
語言:Inglês
出版: Sociedade Brasileira de Física 2006
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在線閱讀:https://www.redalyc.org/articulo.oa?id=46436372
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