[Pw_forum] Shifting Fermi energy for Fermi surface calculations

[Eyvaz Isaev]

Dear Nicki,

> I just want to know whether and how it is possible to shift
> the Fermi  energy before constructing the Fermi surface?! 

> I just want to know whether and how it is possible to shift
> the Fermi  energy before constructing the Fermi surface?! 

I should note there is NO Fermi level, thus, no Fermi surface for semiconductors!!! Please think about why.

Bests,
Eyvaz.

-------------------------------------------------------------------
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 Mon, 12/21/09, Nicki Frank Hinsche <nicvok at freenet.de> wrote:

> From: Nicki Frank Hinsche <nicvok at freenet.de>
> Subject: [Pw_forum] Shifting Fermi energy for Fermi surface calculations
> To: pw_forum at pwscf.org
> Date: Monday, December 21, 2009, 5:04 PM
> Hi there,
> 
> I just want to know whether and how it is possible to shift
> the Fermi  
> energy before constructing the Fermi surface?! See the
> following  
> scenario:
> 
> 1. making a scf calculation for a semiconductor - the Fermi
> energy  
> will be in the energy gap (thats all right) and there will
> be (of  
> course) no Fermi surface
> 2. I want to simulate doping for some tests, just by
> shifting the  
> Fermi energy a bit into either valence or conduction band -
> there  
> would be a fermi surface - this is what I want
> 
> ...so,how can I shift the Fermi energy (manually) after a
> scf  
> calculation to an energy quit near the original one and
> calculate the  
> Fermi surface afterwards?
> 
> ..thanks a lot
> 
> Nicki
> -------------------------------------------------------------
> Nicki Frank Hinsche, Dipl. Phys.
> Institut für Physik - Theoretische Physik,
> Martin-Luther-Universität Halle-Wittenberg,
> Von-Seckendorff-Platz 1, Raum 1.07
> D-06120 Halle/Saale, Germany
> Tel.: ++49 345 5525460
> -------------------------------------------------------------
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