...@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
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 know how to calculate
the orbital splitting using WIEN2k?
I'v
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
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
+++
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
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
___
Wien mailing list
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
Dear Y. Ding,
For the material Fe2O3 having the formal high-spin Fe3+ and a closed
up-spin shell, I think LDA (when giving an insulating solution) or LDA+U
partial d-DOS can well show the t2g-eg (if being eigenorbitals) crystal field
splitting.
Just a note: have you worked with a hexagonal
Dear Yang Ding,
care is needed when estimating the crystal field splitting from the LDA+U
calculation using the DOS. There are two reasons for it. First, the LDA+U
lower the energy of more occupied states and increase the energy of less
occupied states. Even if the bands are above Fermi
Dear WIEN2k users,
I am really new to WIEN2k, and wondering if you could give your advice
and experience on following question concerning the crystal filed
splitting calculated from WIEN2k.
In order to understand if the pre-edge splitting appearing in the Fe
K-edge spectra (1s-4p
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