[Wien] Treating 4f states as core

[Ali Baghizhadeh]

Dear Prof. Laurence
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?
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.
Bets regards.
Ali

________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <laurence.marks at gmail.com>
Sent: Thursday, April 9, 2020 1:58 AM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Treating 4f states as core

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:
a) You are doing the calculation wrong.
b) It is not AFM.

What is the evidence that it should be AFM? Your opinion, or uncontroversial experimental evidence?

Based on DOI: 0.1103/PhysRevB.95.224428 it is not AFM!

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu<http://www.numis.northwestern.edu>

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