<div dir="ltr"> What about the LSDA results ?<div style> Thanks,</div><div style> Luis</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2014-05-30 14:09 GMT-03:00 <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Usually the effect does not consist of a rigid shift and in fact, mBJ<br>
does not seem that good for effective masses as shwon in these articles:<br>
<br>
<a href="http://journals.aps.org/prb/abstract/10.1103/PhysRevB.82.205212" target="_blank">http://journals.aps.org/prb/<u></u>abstract/10.1103/PhysRevB.82.<u></u>205212</a><br>
<a href="http://iopscience.iop.org/0953-8984/24/20/205503/" target="_blank">http://iopscience.iop.org/<u></u>0953-8984/24/20/205503/</a><br>
<a href="http://scitation.aip.org/content/aip/journal/jap/114/18/10.1063/1.4829674" target="_blank">http://scitation.aip.org/<u></u>content/aip/journal/jap/114/<u></u>18/10.1063/1.4829674</a><div class="HOEnZb"><div class="h5">
<br>
<br>
<br>
On Fri, 30 May 2014, Luis Ogando wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Tran,<br>
Thank you for your comment.<br>
I am interested in extracting kp parameters (effective masses, ...) from<br>
the calculated band structure. Do you believe that the bands can be<br>
significantly deformed in theses results or the main effect should be a<br>
rigid displacement of the bands ?<br>
All the best,<br>
Luis<br>
<br>
<br>
2014-05-30 13:45 GMT-03:00 <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>>:<br>
Maybe hybrid functionals, but the problem is that at the moment<br>
SOC can not be used with hybrid functionals.<br>
<br>
On Fri, 30 May 2014, Luis Ogando wrote:<br>
<br>
Dear Wien2k community,<br>
I have successfully optimized GaN in the zinc<br>
blend phase using LSDA.<br>
After that, I got the band structure using LSDA and<br>
mBJ (P-semiconductor<br>
parameters : A=0.267, B=0.656 and e=1).<br>
I noticed that mBJ significantly improves the<br>
band gap, but the SO<br>
splitting goes down from 12meV (LSDA) to 3 meV<br>
(mBJ). The experimental value<br>
is about 16 meV.<br>
Well, I would like to know if there is some way<br>
to keep both quantities<br>
well described.<br>
All the best,<br>
Luis<br>
<br>
<br>
<br>
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