Dear Yasser,
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
April, 16:53
Subject: [QE-users] magnetism in hematite (alpha-Fe2O3)
To: users@lists.quantum-espresso.org
Dear all
Hematite (alpha-Fe2O3) crystallizes in the corundum structure. The primitive cell is rhombohedral containing 2 formula units, whereas the conventional cell is hexagonal
Dear all
Hematite (alpha-Fe2O3) crystallizes in the corundum structure. The
primitive cell is rhombohedral containing 2 formula units, whereas the
conventional cell is hexagonal containing 6 formula units. I'm trying to
model the antiferromagnetic phase of hematite with spin ordering (+--+) in
