<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div>Respected Stefaan <br></div><div><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">Sir, Thank you for your response. we actually want to replace the anion in ZnIn2X4 by X=S,Te, Se, O to see an effect. For compounds ZnIn2O4, ZnIn2S4 we are certain that they have spinel structure with space group no. 227. So we want to execute ZnIn2Te4 in the same spinel structure to verify an effect. Is it fine ? As we just want to explore the nature of same Effect ? Is it necessary that the modelled compound should be stable in terms of energy ?<br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica
Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><br></div><div>Best wishes<br>Masood<br>Universiti Tecknologi Malaysia<br></div><div style="display: block;" class="yahoo_quoted"> <br> <br> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> On Wednesday, November 13, 2013 1:41 PM, Stefaan Cottenier <Stefaan.Cottenier@UGent.be> wrote:<br> </font> </div> <div class="y_msg_container"><div class="yqt9488496056" id="yqtfd37919">> Can we treat ZnIn2Te4 structure as a spinel having 𝐹𝑑-3𝑚 227 as a<br clear="none">> space group? Its structure is still contradictory<br clear="none">> discussed in the literature. Some studies suggest it as a<br
clear="none">> defectchalcopyrite (DC) with (I4) structure and other reports suggest a<br clear="none">> defect-stannite structure (I 4 2m) for this compound.</div><br clear="none"><br clear="none">DFT offers you a tool to examine this. Make ZnIn2Te4 in each of the <br clear="none">proposed structures, do a full geometry optimization, and inspect which <br clear="none">structure leads to the overall lowest energy.<br clear="none"><br clear="none">Stefaan<br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect"
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