Yes, for the AFM slab, we set the same number of up-spin and down-spin. Then we study the chemisorption <br>properties of adsorbates adsorption on this slab. Why the total net spin magnetic was not zero in the SCF file?<br>
I am sure my calculation does not have any problem.<br>Thank.<br><br><div class="gmail_quote">2012/1/24 Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p>And, have you created a non-centro symmertic surface slab such that you have exactly the same number of spin up as spin dn atoms, or a centrosymmetric one which in general does not.</p>
<div class="im HOEnZb">
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <a href="tel:1-847-491-3996" value="+18474913996" target="_blank">1-847-491-3996</a><br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
</div><div class="HOEnZb"><div class="h5"><div class="gmail_quote">On Jan 24, 2012 8:48 PM, "Laurence Marks" <<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>> wrote:<br type="attribution">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<p>Is the chemisorption antiferromagnetic?</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <a href="tel:1-847-491-3996" value="+18474913996" target="_blank">1-847-491-3996</a><br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On Jan 24, 2012 8:42 PM, "Jianguang Wang" <<a href="mailto:jw33293@gmail.com" target="_blank">jw33293@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Because the substrate was set as an anti-ferromagnetic (AFM) configuration, <br>the total spin magnetic moment should be zero. <br>Thanks.<br><br><br><div class="gmail_quote">On Tue, Jan 24, 2012 at 5:02 PM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Why should it be zero at a surface with chemisorption? Nothing I know<br>
of says that it has to be.<br>
<br>
2012/1/24 Jianguang Wang <<a href="mailto:jw33293@gmail.com" target="_blank">jw33293@gmail.com</a>>:<br>
<div><div>><br>
> Dear Wien users,<br>
><br>
> I am studying the chemisorption on an anti-ferromagnetic<br>
> surface (up-spin and down-spin ) using WIEN2K and a temperature<br>
> smearing . But the total magnetic moment is substantial (non-zero). Why is<br>
> that?<br>
> A perfect AFM material should give a zero total moment.<br>
><br>
><br>
> Thanks for the info!<br>
><br>
><br>
><br>
> WJG<br>
><br>
><br>
><br>
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<span><font color="#888888"><br>
<br>
<br>
--<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <a href="tel:1-847-491-3996" value="+18474913996" target="_blank">1-847-491-3996</a><br>
"Research is to see what everybody else has seen, and to think what<br>
nobody else has thought"<br>
Albert Szent-Gyorgi<br>
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