...@zeus.theochem.tuwien.ac.at on behalf of Víctor Luaña Cabal
vic...@fluor.quimica.uniovi.es
Sent: Sunday, August 23, 2015 15:37
To: A Mailing list for WIEN2k users
Cc: Victor Luaña
Subject: Re: [Wien] crystal field splitting
On Sun, Aug 23, 2015 at 07:51:33PM +, Lan, Wangwei wrote:
Dear Wien2k user:
I am
On Sun, Aug 23, 2015 at 07:51:33PM +, Lan, Wangwei wrote:
Dear Wien2k user:
I am very new in WIEN2k. Now I am running case on our crystal system
which contains a transition metal Cr. I am particularly interested in
the d orbital splitting, the energy levels of 5 d orbitals. Does anyone
Dear Salman,
unfortunately I have neither means (no Wien2k on my notebook) nor time
right now to quickly provide an answer to your problems. Anyhow,
directing you to literature you can cite is probably better than an
elaborate email lecture on crystal field splittings (not being really an
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
+++
Dear Martin and Delamora,
Many thanks for your answer, actually, controversial state for me here
is 3d orbitals of Ni elements crystalline together with boron in a
orthorhombic structure, Pnma space group. I can see different kind of
point group in
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
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