Vibrational properties of tetrahedral amorphous carbon from first principles

Applied Physics Letters

Volumn 75, Issue 5, 1999, Pages 644-646

  Mauri, Francesco ^a,b   Dal Corso, Andrea ^a,c,d  

^a INSTITUT ROMAND DE RECHERCHE NUMÉRIQUE EN PHYSIQUE DES MATÉRIAUX IRRMA   (Switzerland)

^b UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

^c SISSA   (Italy)

^d INFM   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000085677     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.124468     Document Type: Article

References (20)

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13. 3 percentage of the theoretical sample are misquoted in this paper.
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16. The C atoms are described by a pseudopotential with s nonlocality. The H atoms are described with a local pseudopotential. The wave functions are expanded in plane wave with a 45 Ry energy cutoff. The dynamical matrix is obtained by displacing each atom and computing the resulting forces. The Brillouin zone is sampled with the Γ point.
17. -1 (Fig. 4).
18. 3 C-C bonds selecting from the full orthonormalized set the vectors originated from the corresponding bonds.
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20. The mean square dispersions have been computed before smearing the DOS.