[Wien] electron transfer - RMT spheres

[Peter Blaha]

The optimized radii in those papers refer to a "Muffin-Tin" potential.
We do not make this approximation, thus this is not necessarily the best 
choice for a full-potential APW method.

Definitely you MUST use the same RMT for ALL Co atoms in your structure 
and you should usually closely follow the suggestions of  setrmt.

Charge transfer can be better estimated using Baders "Atoms in 
Molecules" theory (and our AIM program).

In any case, most likely you have to do the calculations using the 
proper magnetic structure (AFM ?) AND with LDA+U (or Hybrid-DFT), 
otherwise chances are high that you end up with a metallic compound and 
no (very small) charge transfer and core level shifts.


John Rundgren schrieb:
> Reply to Gheorghe P
> The problem of finding MT radii in compounds is treated in LEED (low
> energy electron diffraction). You could consult
> PRB 75, 035408 (2007),
> PRB 68, 125405 (2003).
> The quality of these MT radii is tested against experiments. 
> 
> The MT radii in
> PRB 67, 075102 (2003)
> look to me as intelligent guesses without direct experimental
> confirmation. But, of course, a guess can be right.
> Best wishes,
> John

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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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