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Effect of pentagons in sp3 systems on electronic, elastic, and vibrational properties: Case of chiral structures

Connétable, Damien Effect of pentagons in sp3 systems on electronic, elastic, and vibrational properties: Case of chiral structures. (2011) Physical Review B (PRB), 83 (3). 035206 (1) -035206 (5). ISSN 1098-0121

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Official URL: http://dx.doi.org/10.1103/PhysRevB.83.035206


We present first-principles calculations of carbon and silicon chiral framework structures (CFSs). In this system, proposed recently by Pickard and Needs [Phys. Rev. B 81, 014106 (2010)], atoms form only pentagonal cycles. This configuration enables unambiguous analysis of the effects of pentagons on electronic, vibrational, and thermodynamic properties. The local density approximation electronic band gaps in CFSs were found to be equal to or greater than those of clathrates using the same formalism, as confirmed by GW calculations: 1.8 and 5.5 eV for Si and C-CFS, respectively. We show that, as in clathrates, an increasing electronic band gap is correlated with the contraction of the valence bands, resulting from the frustration of the p shells. The electron localized function and Wannier analysis confirm the sp3 nature of the bonds. Finally, we discuss vibrational and related properties. We show that CFSs present singularities, in particular, that the higher frequencies are not located at the Γ point.

Item Type:Article
Additional Information:Thanks to American Physical Society editor. The definitive version is available at http://prb.aps.org/ The original PDF of the article can be found at Physical Review B website: http://prb.aps.org/abstract/PRB/v81/i1/e014106
HAL Id:hal-00842560
Audience (journal):International peer-reviewed journal
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Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
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Deposited On:15 May 2012 16:42

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