[Wien] Energy ordering of the Ni-3d

[Fecher, Gerhard]

You can use irrep, to find the band characters and energies.
see Wien2k manual

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Alex [alexanderwien2k at gmail.com]
Gesendet: Freitag, 26. Mai 2017 21:37
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Energy ordering of the Ni-3d

Thanks Gavin and Gerhard,

I am interested in the D3d one when one look at the FCC crystal along the [111] axes.
Actually, the central Ni atom in the (0,0,0) is a 12 coordinates atom, all the 12 atoms around have identical distance to the central one, what I am looking for is that how the "3d" orbital of the central atom is split up due to the crystal filed effect of the other 12 Ni atoms around?

Thanks,
Alex


On Fri, May 26, 2017 at 7:59 AM, Fecher, Gerhard <fecher at uni-mainz.de<mailto:fecher at uni-mainz.de>> wrote:
The point group of fcc Ni in the magnetized case (along the easy axis [111]) is D3d(C3i)
(Shubnikov group 166.101), read for example A. P. Cracknell "Magnetism in Crystalline Materials",  Pergamon Press, 1975

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>] im Auftrag von Gavin Abo [gsabo at crimson.ua.edu<mailto:gsabo at crimson.ua.edu>]
Gesendet: Freitag, 26. Mai 2017 04:35
An: wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>
Betreff: Re: [Wien] Energy ordering of the Ni-3d

> Would you please let me know what the energy ordering of the Ni-3d sub
> orbitals (dxz, dyz, dxy, d(x2-y2), dz2) is in the Ni FCC crystal
> structure?

Sorry, for this, I don't know what your looking for.  Someone else might
know.

The octahedral (Oh) splitting diagram?

https://en.wikipedia.org/wiki/Crystal_field_theory
https://chem.libretexts.org/Core/Inorganic_Chemistry/Crystal_Field_Theory/Crystal_Field_Theory
(Figure 4)

> If am I am not wrong the point group symmetry of the Ni in the FCC
> structure is D3d.

FCC Ni has Oh point group and HCP Ni has D3d point group?
http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b08742
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