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 is mixed in with oxygen -- this is actually due to antibonding coupling. So it should be recognized that the weight (and charge) is there, but otherwise ignore it as a minor complication. And related: don't take "atomic" charges from DFT codes too seriously. That said, I do look at them a lot.
Warren Warren E. Pickett Distinguished Professor of Physics Department of Physics University of California Davis Davis CA 95616, USA Cell: 530-220-2138 On Wed, Nov 22, 2017 at 11:00 PM, Christoph Wolf <[email protected] > wrote: > 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: > > total charge = 14.9828, p = 5.9918, pz= 1.9973, px= 1.9973, py= > 1.9973, > total charge = 14.9828, d = 6.7326, dz2= 0.4228, dxz= 1.9623, dyz= > 1.9623, dx2-y2= 0.4228, dxy= 1.9623, > > i.e. the t2g are doubly occupied but the eg have half an electron each > (~1e in total) which lies above the Ef by ~0.8 eV (i.e. much higher than > the broadening which was 0.005 Ry); Is this an "residual" electron from the > ligand field and why is it picket up by the eg orbitals? > > Thanks in advance for your help and time! > > Best regards, > Chris > > -- > Postdoctoral Researcher > Center for Quantum Nanoscience, Institute for Basic Science > Ewha Womans University, Seoul, South Korea > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
