<div dir="auto"><div>What about the 4f?<br><br><div data-smartmail="gmail_signature">---<br>Prof Laurence Marks<br>"Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Aug 8, 2019, 17:42 Wien2k User <<a href="mailto:wien2k.user@gmail.com">wien2k.user@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">
<span class="m_7294377630750271319gmail-tlid-translation m_7294377630750271319gmail-translation" lang="en"><span title="" class="m_7294377630750271319gmail-">I'm sorry for the mistake but the element is the Niobium (Nb) with 4d partially filled states</span></span>
</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le jeu. 8 août 2019 à 07:22, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">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">Nd does not have 3d valence states.<br>
<br>
Am 07.08.2019 um 22:35 schrieb Wien2k User:<br>
> Dear Prof. Peter BLAHA<br>
> <br>
> Thank you for all these explanations<br>
> <br>
> for our system, the gap is built by 3d-states of Neodymium only<br>
> <br>
> within GGA+U, Fermi level passes through the top of the valence band <br>
> with the presence of a band overlap between 3d states. But by adding <br>
> mBJ, the level shifts to the top of the valence band with acreationof a <br>
> band-gap<br>
> <br>
> We have considered thta mBJ is more suitable for our system, but we are <br>
> still waiting for comments from you<br>
> <br>
> Thanks again<br>
> <br>
> <br>
> <br>
> Le mer. 7 août 2019 à 20:38, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a> <br>
> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a>>> a écrit :<br>
> <br>
> 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<br>
> 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<br>
> 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<br>
> <<a href="mailto:laurence.marks@gmail.com" target="_blank" rel="noreferrer">laurence.marks@gmail.com</a> <mailto:<a href="mailto:laurence.marks@gmail.com" target="_blank" rel="noreferrer">laurence.marks@gmail.com</a>><br>
> > <mailto:<a href="mailto:laurence.marks@gmail.com" target="_blank" rel="noreferrer">laurence.marks@gmail.com</a><br>
> <mailto:<a href="mailto:laurence.marks@gmail.com" target="_blank" rel="noreferrer">laurence.marks@gmail.com</a>>>> a écrit :<br>
> ><br>
> > A good question which nobody can answer for you. These<br>
> 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<br>
> think what<br>
> > nobody else has thought", Albert Szent-Gyorgi<br>
> > <a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu</a>><br>
> <<a href="http://www.numis.northwestern.edu" rel="noreferrer 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" rel="noreferrer">wien2k.user@gmail.com</a><br>
> <mailto:<a href="mailto:wien2k.user@gmail.com" target="_blank" rel="noreferrer">wien2k.user@gmail.com</a>><br>
> > <mailto:<a href="mailto:wien2k.user@gmail.com" target="_blank" rel="noreferrer">wien2k.user@gmail.com</a><br>
> <mailto:<a href="mailto:wien2k.user@gmail.com" target="_blank" rel="noreferrer">wien2k.user@gmail.com</a>>>> wrote:<br>
> ><br>
> > Dear Wien2k users;<br>
> ><br>
> ><br>
> > after GGA+U+SOC calculation, I found that the studied<br>
> material<br>
> > is a metal ( even for a large value of Ueff ) but when I<br>
> 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>
> -- <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" rel="noreferrer">blaha@theochem.tuwien.ac.at</a><br>
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