[Pw_forum] Phonon calculation

Eyvaz Isaev eyvaz_isaev at yahoo.com
Thu Apr 23 17:42:51 CEST 2009

Dear Mazouz,

> the electronic band  shows a semi-metallic behavior

If you have non-vanishing density of states at the Fermi level (so that bands are separated, but  overlapping of valence and conduction bands takes place), your system should be considered as metallic.  If you will consider your system as a semiconductor, you lose some amount of electrons.


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

--- On Thu, 4/23/09, mazouz moulay <mazouz_moulay at yahoo.fr> wrote:

> From: mazouz moulay <mazouz_moulay at yahoo.fr>
> Subject: [Pw_forum] Phonon calculation
> To: pw_forum at pwscf.org
> Date: Thursday, April 23, 2009, 4:44 PM
> 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
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