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<div>Dear P. Pershing:
<BR>
The words below may be not related with your specific case, which I know little.
<BR>
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. :)
<BR>
<BR>
Maybe the context on the charge doping technique in the book:
<BR>
Richard M. Martin, "Electronic Structure: Basic Theory and Practical Methods"
<BR>
could inform you of the ability of this method.
<BR>
<BR>
Best Wishes!
<BR>
Yours Sincerely
<BR>
L.F.Huang
<BR>
<BR>
</FONT><FONT color=#444444>> Date: Sun, 14 Mar 2010 14:24:06 +0100
<BR>
</FONT><FONT color=#444444>> From: patriot pershing
<BR>
</FONT><FONT color=#444444>> Subject: [Pw_forum] about charged defects in supercell calculations
<BR>
</FONT><FONT color=#444444>> To: <A href=mailto:pw_forum@pwscf.org>pw_forum@pwscf.org</A>
<BR>
</FONT><FONT color=#444444>> Message-ID:
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</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Content-Type: text/plain; charset=ISO-8859-1
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</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Dear all:
<BR>
</FONT><FONT color=#444444>> we know that it is possible to study charged supercell ( supercell +
<BR>
</FONT><FONT color=#444444>> charged defect or impurities) using espresso (pw) by fixing the cell
<BR>
</FONT><FONT color=#444444>> (supercell) total charge, but i would ask if it is possible using pw
<BR>
</FONT><FONT color=#444444>> to fixing the supercell charge or the defect charge in a given
<BR>
</FONT><FONT color=#444444>> position, for example i would test the ZnS supercell which contain
<BR>
</FONT><FONT color=#444444>> oxygen as impurity and i would test the positive charge (o+) or the
<BR>
</FONT><FONT color=#444444>> (o-) by fixing the position of charge in the Oxygen atomic position .
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>>
<BR>
<BR>
------
<BR>
======================================================================
<BR>
L.F.Huang(黄良锋) DFT and phonon physics
<BR>
======================================================================
<BR>
Add: Research Laboratory for Computational Materials Sciences,
<BR>
Instutue of Solid State Physics,the Chinese Academy of Sciences,
<BR>
P.O.Box 1129, Hefei 230031, P.R.China
<BR>
Tel: 86-551-5591464-328(office)
<BR>
Fax: 86-551-5591434
<BR>
Web: <A href=http://theory.issp.ac.cn target=_blank>http://theory.issp.ac.cn</A</FONT><FONT color=#444444>> (website of our theory group)
<BR>
<A href=http://www.issp.ac.cn target=_blank>http://www.issp.ac.cn</A</FONT><FONT color=#444444>> (website of our institute)
<BR>
======================================================================
<BR>
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