Dear all,
I have a probably silly question I cannot wrap my head around:
a sixfold coordinated FeO6 gives me quite nice, texbtook like crystal-field
split t2g (dxz, yz, xy) and eg (z^2 x^2-y^2) orbitals after running it
through projwfc. I am having a hard time interpreting the charges, however:
Dear Chris,
what kind of system are you studying? [Fe(H2O)6]3+ is a high-spin, whereas
[Fe(CN)6]3+ is a low-spin system.
Depending on the strength of the field you should have low spin or high
spin.
I guess you have to point out the magnetic properties explicitly in the
input file.
Carlo
2017-1
Chris,
If you look at any PDOS for a d atom octahedrally coordinated with oxygen,
you will see e_g DOS mixed in the (filled) oxygen band DOS. e_g orbitals
point at the oxygen and couple strongly with px,py,pz. Most of the e_g
weight is pushed up above the crystal field gap, but a substantial part
Dear Carlo and Warren!
Thanks for your replies which were very helpful! The system is an MgO
supercell (64 atoms) with a substitution of a single Fe. I am trying to
figure out what changes when the Fe moves from a bulk position to a surface
(adatom) and the pdos of the bulk was giving me a headach
