<!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;">Are you sure that N atoms inserted into the ZnO lattice substitute Zn atoms? I would put the N atom at the O site, but you know what you're doing... <br>
Yours<br>
Giuseppe Mattioli<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>On Thursday 29 October 2009 02:52:20 kajal jindal wrote:<br>
> Hii,<br>
><br>
> I am working on ZnO doped with Nitrogen .I have used 2*2*2 ZnO supercell<br>
> ..If i replace 1 Zn atom by 1 N atom in that supercell,doped N atom does<br>
> not make any bonds with the surrounding atoms even after optimizing the<br>
> lattice constants and atomic positions..It remains at that position as an<br>
> isolated atom only...So can anybody plz suggest me what should i do in this<br>
> case????Also i want to know that whether this will affect my band<br>
> structure calculations???<br>
><br>
> sincerely,<br>
> Miss Kajal<br>
> (UTA)(University of Delhi)<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>