Re: [Wien] crystal field splitting

Cabal 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 very new in WIEN2k. Now I am running case on our cr

Re: [Wien] crystal field splitting

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 a

[Wien] crystal field splitting

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 r

Re: [Wien] Crystal field splitting

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 exp

Re: [Wien] Crystal field splitting

+++ 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 case.outputsgroup

Re: [Wien] Crystal field splitting

nombre de Salman Zarrini 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,

Re: [Wien] Crystal field splitting

: 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 app

[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 ___ Wien mailing lis

[Wien] Crystal field splitting in empty 3d band of Fe2O3

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 la

[Wien] Crystal field splitting in empty 3d band of Fe2O3

Dear Yang Ding, yesterday I forgot third point, which perhaps could give answer to your question. If U is chosen such that it put d-states close to the oxygen p- states, hybridization increases and it shifts the d-levels down if EdEp. Regards Pavel On Wed, 16 Sep 2009, Pavel Novak wrote: > D

[Wien] Crystal field splitting in empty 3d band of Fe2O3

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 energy,

[Wien] Crystal field splitting in empty 3d band of Fe2O3

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 transition)