[Pw_forum] about charged defects in supercell calculations

[lfhuang]

Dear P. Pershing:
    The words below may be not related with your specific case, which I know little.
    In my opinion, the realistic charged system sometimes could not be simply simulated just by doping the supercell, because the effect of the background should be paid attention to. That depends on your knowledge on your material. :)
 
    Maybe the context on the charge doping technique in the book:
Richard M. Martin, "Electronic Structure: Basic Theory and Practical Methods"
could inform you of the ability of this method.

Best Wishes!
Yours Sincerely
L.F.Huang

> Date: Sun, 14 Mar 2010 14:24:06 +0100
> From: patriot pershing 
> Subject: [Pw_forum] about charged defects in supercell calculations
> To: pw_forum at pwscf.org
> Message-ID:
> 	
> Content-Type: text/plain; charset=ISO-8859-1
> 
> Dear all:
> we know that it is possible to study charged supercell ( supercell +
> charged defect or impurities) using espresso (pw) by fixing the cell
> (supercell) total charge, but i would ask if it is possible using pw
> to fixing the supercell charge or the defect charge in a given
> position, for example i would test the ZnS supercell which contain
> oxygen as impurity and i would test the positive charge (o+) or the
> (o-) by fixing the position of charge in the Oxygen atomic position .
> 
> 

------
======================================================================
L.F.Huang(黄良锋) DFT and phonon physics
======================================================================
Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
Tel: 86-551-5591464-328(office)
Fax: 86-551-5591434
Web: http://theory.issp.ac.cn (website of our theory group)
http://www.issp.ac.cn    (website of our institute)
======================================================================


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100315/7814a182/attachment.html>