[Pw_forum] Phonon calculation
yccheng.nju at gmail.com
Thu Apr 23 16:20:04 CEST 2009
I think you can consider this compound as semiconductor.
As far as I know, a semi-metal can be considered as an indirect
semiconductor with a minus bandgap.
2009/4/23 mazouz moulay <mazouz_moulay at yahoo.fr>
> Dear all,
> I perfomed a calculation on TlAs, the electronic band shows a
> semi-metallic behavior, and I want to calculate the phonons dispersion, in
> this case, we use the metallic option in the scf input or we consider
> this compound as semiconductor in order to have the dynamical properties
> (Born effective charge and the dielectric tensor)?
> Thanks you in advance.
> Moulay Mazouz
> Département de Physique
> Université des Sciences et de la Technologie d'Oran.
> USTO. Oran. Algérie
> Pw_forum mailing list
> Pw_forum at pwscf.org
Y. C. Cheng
Department of Physics
P. R. China
Email: yccheng.nju at gmail.com
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