[Pw_forum] Phonon calculation
eyvaz_isaev at yahoo.com
Thu Apr 23 17:50:06 CEST 2009
--- On Thu, 4/23/09, 程迎春 <yccheng.nju at gmail.com> wrote:
> From: 程迎春 <yccheng.nju at gmail.com>
> Subject: Re: [Pw_forum] Phonon calculation
> 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.
Well, and then how the DOS (with a negative band gap) will look like?
Please also provide your affiliation when you post to this forum.
Prof. Eyvaz Isaev,
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia,
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden
Condensed Matter Theory Group, Uppsala University, Sweden
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
> 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
> > USTO. Oran. Algérie
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> Y. C. Cheng
> Department of Physics
> Nanjing University
> Nanjing 210093
> P. R. China
> Tel: 86-25-83592907
> Email: yccheng.nju at gmail.com
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