[QE-users] magnetism in hematite (alpha-Fe2O3)

[Mostafa Youssef]

Dear all,

There was a mistake in transforming the magnetic ordering from the
primitive cell to the conventional cell. I fixed this and the results of
both calculations agree. For the benefit of any readers I'm posting here
the correct spin order on the Fe ions in the conventional cell:

Fe1     0.333333343         0.666666687         0.021666670
Fe1     0.333333343         0.666666687         0.311666667
Fe1     0.000000000         0.000000000         0.355000019
Fe1     0.000000000         0.000000000         0.644999981
Fe1     0.666666687         0.333333343         0.688333333
Fe1     0.666666687         0.333333343         0.978333354
Fe2     0.000000000         0.000000000         0.144999996
Fe2     0.666666687         0.333333343         0.188333333
Fe2     0.666666687         0.333333343         0.478333324
Fe2     0.333333343         0.666666687         0.521666646
Fe2     0.333333343         0.666666687         0.811666667
Fe2     0.000000000         0.000000000         0.855000019

The wrong structure I reported earlier did have two non-equivalent oxygen
ions in the conventional cell; one sandwiched between two parallel Fe
spins, and another sandwiched between two anti-parallel Fe spins.  The
resulting wrong structure is metallic at PBE level (which is not the case
for the correct ordering).
Let's forget about this wrong structure ....


Regards,
Mostafa
AUC Egypt
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