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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="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <laurence.marks@gmail.com><br>
<b>Sent:</b> Thursday, April 9, 2020 1:58 AM<br>
<b>To:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><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>
<div dir="auto" style="font-family:sans-serif; font-size:12.8px"><br>
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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" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a></div>
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