<div dir="ltr"><div>Dear Prof. Peter BLAHA</div><div><br></div><div>
<span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-">Thank you for all these explanations</span></span></div><div><span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-"><br></span></span></div><div><span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-">
<span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-">for our system, the gap is built by 3d-states of Neodymium</span></span></span></span> only</div><div><br></div><div>within GGA+U, <span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-"> Fermi level passes through the top of the valence band with the presence of a band overlap between 3d states. But by adding mBJ, the level shifts to the top of the valence band with a</span></span><span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-"> creation</span></span><span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-"> of a band-gap</span></span></div><div><span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-"><br></span></span></div><div><span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-">We have
<span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-">
<span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-alt-edited">considered</span></span>
thta mBJ is more suitable for our system,
<span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-">but we are still waiting for comments from you</span></span> <br></span></span></span></span></div><div><span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-"><span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-"><br></span></span></span></span></div><div><span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-"><span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-">Thanks again <br></span></span></span></span></div><div><span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-"><span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-"><br></span></span></span></span></div><div><span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-"><span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-"><br></span></span>
</span></span></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le mer. 7 août 2019 à 20:38, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">GGA+U affects only the position of the correlated electrons (3d band or <br>
4f, ..), but not of the delocalized states (eg. Ni-4s band in NiO)<br>
<br>
Therefore you cannot get the correct gap in NiO with GGA+U, because the <br>
Ni-4s states limit the size of the gap, even when you split the d-band <br>
by an enormous U.<br>
<br>
mBJ also affects the Ni-4s states and shift it up, so that the gap is <br>
correct.<br>
<br>
On the other hand, for 4f systems, mBJ can be too "weak" to open a gap.<br>
<br>
Since we do not know your compound, we cannot say anything concrete, <br>
but: yes, there is a possibility that GGA+U still gives a metal while <br>
mBJ gives a semiconductor.<br>
<br>
<br>
<br>
Am 07.08.2019 um 19:39 schrieb Wien2k User:<br>
> Dear Prof.Laurence Marks<br>
> thank you very much for your reply<br>
> <br>
> my scientific reasoning is the following;<br>
> i noticed that mbj and GGA+U give almost the same band topology except <br>
> that mBJ caused a band shift that showed semiconductor behavior,<br>
> i think that mBJ is better suited to describe band-gaps than GGA+U, i <br>
> think the material is semiconductor<br>
> <br>
> I still have a confirmation or another explanation<br>
> <br>
> Le mer. 7 août 2019 à 19:30, Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a> <br>
> <mailto:<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>>> a écrit :<br>
> <br>
> A good question which nobody can answer for you. These questions are<br>
> why we do science.<br>
> <br>
> _____<br>
> Professor Laurence Marks<br>
> "Research is to see what everybody else has seen, and to think what<br>
> nobody else has thought", Albert Szent-Gyorgi<br>
> <a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a>><br>
> <br>
> On Wed, Aug 7, 2019, 18:22 Wien2k User <<a href="mailto:wien2k.user@gmail.com" target="_blank">wien2k.user@gmail.com</a><br>
> <mailto:<a href="mailto:wien2k.user@gmail.com" target="_blank">wien2k.user@gmail.com</a>>> wrote:<br>
> <br>
> Dear Wien2k users;<br>
> <br>
> <br>
> after GGA+U+SOC calculation, I found that the studied material<br>
> is a metal ( even for a large value of Ueff ) but when I redid<br>
> another calculation with mBJ based on GGA+U+SOC<br>
> {mbj(GGA+U+SOC)}, I found a semiconductor.<br>
> <br>
> Which of these two behaviors is the most correct?<br>
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-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
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