<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"><html><head><meta name="qrichtext" content="1" /><style type="text/css">p, li { white-space: pre-wrap; }</style></head><body style=" font-family:'Arial'; font-size:10pt; font-weight:400; font-style:normal;">On the top of what Paolo said, I can only add (for the fifth or sixth time...) that oxygen vacancies in TiO2 are not the less studied defects in semiconductors... A couple of papers (amongst hundreds) could answer the majority of your questions...<br>
So please span the ACS and APS repositories and flick through the results.<br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p>Giuseppe <br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p><p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p>On Tuesday 02 March 2010 17:45:09 Paolo Giannozzi wrote:<br>
> kazempoor@ph.iut.ac.ir wrote:<br>
> > I would be most grateful if anyone tell me what is the true<br>
> > method for observation of defect states<br>
><br>
> there is no "true method", and more often than not you<br>
> cannot trust the position of defect states obtained in<br>
> DFT (especially in nasty systems like TiO2).<br>
><br>
> P.<br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p><p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p>-- <br>
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- Article premier - Les hommes naissent et demeurent<br>
libres et ègaux en droits. Les distinctions sociales<br>
ne peuvent être fondèes que sur l'utilitè commune<br>
- Article 2 - Le but de toute association politique<br>
est la conservation des droits naturels et <br>
imprescriptibles de l'homme. Ces droits sont la libertè,<br>
la propriètè, la sùretè et la rèsistance à l'oppression.<br>
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<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p> Giuseppe Mattioli <br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA <br>
v. Salaria Km 29,300 - C.P. 10 <br>
I 00016 - Monterotondo Stazione (RM) <br>
Tel + 39 06 90672836 - Fax +39 06 90672316 <br>
E-mail: <giuseppe.mattioli@ism.cnr.it></p></body></html>