<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Thank you very much for your comments Prof. Laurence. Your paper is one of my references to do my set of calculations, and interprate my EELS data later on. Basically h-REFeO3 (RE: Lu, Yb, Sc ..) is AFM basal plane with non-collinear spins of Fe3+. Magnetism
of Yb should contribute on c-axis weak FM component. and I wish to know if this is ground state of the system or not?</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
best regards</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ali</div>
<div id="appendonsend"></div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><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 3:47 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>
<div> </div>
</div>
<div>
<div dir="ltr">
<div class="x_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="x_gmail_default" style="font-family:verdana,sans-serif; color:#000000">
<br>
</div>
<div class="x_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="x_gmail_default" style="font-family:verdana,sans-serif; color:#000000">
<br>
</div>
<div class="x_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="x_gmail_default" style="font-family:verdana,sans-serif; color:#000000">
<br>
</div>
<div class="x_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="x_gmail_quote">
<div dir="ltr" class="x_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="x_gmail_quote" style="margin:0px 0px 0px 0.8ex; border-left:1px solid rgb(204,204,204); padding-left:1ex">
<div dir="ltr">
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Dear Prof. Laurence</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Bets regards.</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Ali</div>
<div id="x_gmail-m_165262113989259460appendonsend"></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<hr style="display:inline-block; width:98%">
<div id="x_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>
<div> </div>
</div>
<div>
<div dir="auto">
<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>
</div>
<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>
<br>
</div>
Based on DOI: 0.1103/PhysRevB.95.224428 it is not AFM!<br>
<br>
<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>
<div dir="auto">
<blockquote style="margin:0px 0px 0px 0.8ex; border-left:1px solid rgb(204,204,204); padding-left:1ex">
<div dir="ltr">
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<div style="margin:0px; font-size:12pt; font-family:Calibri,Arial,Helvetica,sans-serif; background-color:rgb(255,255,255)">
<br>
</div>
</div>
</div>
</blockquote>
</div>
</div>
</div>
</div>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DfgoojdIcx2XT0GnL1WOk8qZA9RnXPA6WgXFnu8k00eUkOAkSIDaOaTBEvnzqxgpbYBW8Q$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DfgoojdIcx2XT0GnL1WOk8qZA9RnXPA6WgXFnu8k00eUkOAkSIDaOaTBEvnzqxgpbYBW8Q$</a>
<br>
SEARCH the MAILING-LIST at: <a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DfgoojdIcx2XT0GnL1WOk8qZA9RnXPA6WgXFnu8k00eUkOAkSIDaOaTBEvnzqxiCkWek0w$" rel="noreferrer" target="_blank">
https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DfgoojdIcx2XT0GnL1WOk8qZA9RnXPA6WgXFnu8k00eUkOAkSIDaOaTBEvnzqxiCkWek0w$</a>
<br>
</blockquote>
</div>
<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr" class="x_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>
</div>
</body>
</html>