<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Treating the Ln atoms as core ignores the crystal field splitting. In my opinion it is an approximation used in to get the calculation to converge, except for La & Gd I cannot justify it.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">The Hubbard +U puts the 4f very low in energy, in effect "shoves them out of the way". Based upon our analysis in DOI: 10.1103/PhysRevMaterials.2.025001 it is not right in many cases, rather a pragmatic approximation to get converged results which are insulators.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Based upon the paper on YbFeO3, which is experiment, the Yb are "up" and the Fe are "down" if I have read it right. If you replace Yb with Sc, since Sc3+ is non-magnetic I would expect the Fe spins to remain the same and the system will be ferromagnetic.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">There are probably many papers where people have done calculations on systems such as this and obtained physically unreasonable or incorrect results.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Apr 9, 2020 at 10:01 AM Ali Baghizhadeh <<a href="mailto:ali.baghizhadeh@ua.pt">ali.baghizhadeh@ua.pt</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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Dear Prof. Laurence</div>
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Thank you. In the mentioned paper, they treated Yb 4f electrons as valance while some for HoMnO3 or DyFeO3, treated 4f electrons as core. I do not know what is the best approach?</div>
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For most h-LuFeO3 family there is experimentally a weak FM, and there are some ideas on its origin, while the lattice is AFM. For YbFeO3, I did similar calculation like the paper you are quoting, and it is AFM. When I do doping with Sc (4 Sc and 2 Yb ions),
it always switches to FM. </div>
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Bets regards.</div>
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Ali</div>
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<div id="gmail-m_165262113989259460divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>><br>
<b>Sent:</b> Thursday, April 9, 2020 1:58 AM<br>
<b>To:</b> A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
<b>Subject:</b> Re: [Wien] Treating 4f states as core</font>
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<div dir="auto"><span style="font-family:sans-serif;font-size:12.8px">Let me turn this thread around a bit, as it seems to be endless. There are several possible reasons you are not getting an AFM solution, the two main ones being:</span>
<div dir="auto" style="font-family:sans-serif;font-size:12.8px">a) You are doing the calculation wrong.</div>
<div dir="auto" style="font-family:sans-serif;font-size:12.8px">b) It is not AFM.</div>
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<div dir="auto" style="font-family:sans-serif;font-size:12.8px">What is the evidence that it should be AFM? Your opinion, or uncontroversial experimental evidence?</div>
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Based on DOI: 0.1103/PhysRevB.95.224428 it is not AFM!<br>
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<div dir="auto">_____<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">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><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>