[Wien] Crystal field splitting

[pieper]

Dear Salman,

to be a little bit more precise, crystal field splitting is a local 
concept: The Coulomb interaction of all electrons in a given shell 
characterized by its angular momentum with the surrounding charge 
distribution is represented by a minimal set of angular momentum 
operators. To make sense this should to be a shell of reasonably well 
localized electrons (usually a 4f-shell). If you have a metal the 
bandwidth of that particular band should be small, the conduction 
electrons should be contributed by other shells.

It also means that it is NOT the overall crystal symmetry you have to 
consider, but the point symmetry group of the crystalografic site 
occupied by the (Rare Earth?) element you are interested in. When your 
structure has sites with, say, octahedral and tetrahedral symmetry the 
crystal field Hamiltonian (and its eigenvalues, the splitting) will 
reflect these symmetries. The point group symmetries are tabulated, e.g. 
for the Wyckoff positions at the Bilbao server 
(http://www.cryst.ehu.es/)

Best regards,

Martin


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 03.11.2014 03:56, schrieb delamora:
> The crystal field splitting depends on the crystal symmetry!!, but for
> a compound with metallic characteristics the bandwidth will be larger
> that the field splitting.
> ________________________________________
> De: wien-bounces at zeus.theochem.tuwien.ac.at
> <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Salman Zarrini
> <salman.zarrini at tu-darmstadt.de>
> Enviado: domingo, 02 de noviembre de 2014 04:57 p.m.
> Para: wien at zeus.theochem.tuwien.ac.at
> Asunto: [Wien] Crystal field splitting
> 
> Dear Wien2k users,
> 
> I was wondering that how can I find out which kinds of "crystal field
> splitting" (Octahedral, Tetrahedral, Pentagonal bipyramidal,...) have
> been applied on my bulk metallic structure?
> 
> Best regards,
> 
> Salman
> 
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