<div>Dear User </div>
<div> </div>
<div>In your compound TaN , You want to replace Oxygen in sites </div>
<div> </div>
<div>For example N , it is enouph first make your TaN structure,</div>
<div> </div>
<div>Then replace O in site N .</div>
<div> </div>
<div>For diffrent kind of doping , it may you are needed for SuperCell.</div>
<div> </div>
<div>reagurd </div>
<div><br><br> </div>
<div><span class="gmail_quote">On 1/9/06, <b class="gmail_sendername">¾ç¹ÎÈ£</b> <<a href="mailto:yangmino@samsung.com">yangmino@samsung.com</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear All<br><br>I plan to make a defective crystal model.<br>For example, in TaN crystal I want to put substitutial or institutial Oxygen atom and to calculate its DOS.
<br><br>I think that a supercell should be made, next the stable Oxygen position should be found and then its DOS could be calculated. But I'm not sure this method is wright.<br><br>If you have a proper example, could I share it?
<br><br>my best<br><br>mino korea.<br><br><br>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br><br></blockquote></div><br>