<div dir="ltr">Dear Tran,<div><br></div><div style> Thank you for your comment.</div><div style> I am interested in extracting kp parameters (effective masses, ...) from the calculated band structure. Do you believe that the bands can be significantly deformed in theses results or the main effect should be a rigid displacement of the bands ?</div>
<div style> All the best,</div><div style> Luis</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2014-05-30 13:45 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">Maybe hybrid functionals, but the problem is that at the moment<br>
SOC can not be used with hybrid functionals.<div class="HOEnZb"><div class="h5"><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 Wien2k community,<br>
I have successfully optimized GaN in the zinc blend phase using LSDA.<br>
After that, I got the band structure using LSDA and mBJ (P-semiconductor<br>
parameters : A=0.267, B=0.656 and e=1).<br>
I noticed that mBJ significantly improves the band gap, but the SO<br>
splitting goes down from 12meV (LSDA) to 3 meV (mBJ). The experimental value<br>
is about 16 meV.<br>
Well, I would like to know if there is some way to keep both quantities<br>
well described.<br>
All the best,<br>
Luis<br>
<br>
<br>
</blockquote>
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