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Volumn 79, Issue 24, 2009, Pages

Valence force model for phonons in graphene and carbon nanotubes

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EID: 68949122905     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.241409     Document Type: Article
Times cited : (61)

References (39)
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    • The model parameters βr1 =19.39, βc=3.409, βv =1.318, βr2 =8.364, βp =0.008078, and βrc =2.534 (in eV) give the fit to LDA calculations shown in Fig. 1, with the standard deviation of σ=22.6 cm-1 and the maximum deviation of | ωmodel -ωLDA | =57 cm-1. A similar fit quality can be achieved in fitting generalized gradient approximation (GGA) phonon dispersions from Ref.. However, we recommend using instead the parameters of Table 1.
    • The model parameters βr1 =19.39, βc=3.409, βv =1.318, βr2 =8.364, βp =0.008078, and βrc =2.534 (in eV) give the fit to LDA calculations shown in Fig. 1, with the standard deviation of σ=22.6 cm-1 and the maximum deviation of | ωmodel -ωLDA | =57 cm-1. A similar fit quality can be achieved in fitting generalized gradient approximation (GGA) phonon dispersions from Ref.. However, we recommend using instead the parameters of Table 1.
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