[QE-users] magnetism in hematite (alpha-Fe2O3)
mostafa.youssef at aucegypt.edu
Mon Apr 9 15:23:16 CEST 2018
Thank you for your response and suggestion. I agree that DFT+U would
improve the electronic structure of Fe-oxides, but the problem I'm facing
is more related to symmetry. But to confirm this, I did actually try a
quick DFT+U calculation and I still have the same problem that some oxygen
ions in the conventional cell develop antiferromagnetic ordering.
I would not be worried if all oxygen ions did this (both in the
conventional and primitive cells). But the fact that only some of the
oxygen ions (in the conventional cell only) exhibit this ordering is what
makes me concerned about the way I'm setting up the system. So still any
suggestions are welcome.
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