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-boun...@zeus.theochem.tuwien.ac.at
<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Salman Zarrini
<salman.zarr...@tu-darmstadt.de>
Enviado: domingo, 02 de noviembre de 2014 04:57 p.m.
Para: wien@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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