[Wien] qtl

[reyhaneh ebrahimi]

Dear Prof. Blaha and Prof. Gerhard

Thank you very much for your prompt reply to my email.

>And of course there must be a spin-orbit splitting into 5/2 and 7/2
Would you please help me to knowing that why this should be happened in the
Gd atoms of GdAl2 compound?
I explain my problem again briefly. About crystal field theory we expected
that there is no splitting in Gd atoms in its ground state, as can be seen
in this link: "
*https://www.mediafire.com/view/vklrkmb4cc2c5c7/crystal.jpeg/file
<https://www.mediafire.com/view/vklrkmb4cc2c5c7/crystal.jpeg/file>*  "
But as mentioned in my first E-mail when I plot the DOS using "qtl"
program, we see the splitting in f orbital of Gd in GdAl2 compound as can
be seen from this link : "
*https://www.mediafire.com/view/94j0289p08sz69c/qtl.jpg/file
<https://www.mediafire.com/view/94j0289p08sz69c/qtl.jpg/file>*  " .

>look at your core eigenvalues for l=1 or 2
Would you please explain me more about this sentence? I found the core
states of my compound for this purpose and saw the eigenvalues in this
file. I attached this file in the "
*https://www.mediafire.com/file/7xvyyk2z6icauxr/core.txt/file
<https://www.mediafire.com/file/7xvyyk2z6icauxr/core.txt/file>* " link. But
unfortunately I do not know how can I use from this file to solving or
better understanding  the answer of my problem.

>but they should be completely occupied for one spin and thus the total L
is zero.
Would you please help me to know why this should be happened, I mean why
they should be completely occupied for one spin?

Thank you very much in advance
Sincerely yours,
Reyhaneh

On Sat, Nov 27, 2021 at 2:34 AM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> And of course there must be a spin-orbit splitting into 5/2 and 7/2
> (look at your core eigenvalues for l=1 or 2), but they should be
> completely occupied for one spin and thus the total L is zero.
>
> Am 27.11.2021 um 09:47 schrieb Fecher, Gerhard:
> > when talking about the orbital momentum, you missed the difference
> between capital L and lower case l
> > If you would not find f-electrons (l=3) in Gd, then something would be
> completely wrong
> >
> > 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 Physics
> > Johannes Gutenberg - University
> > 55099 Mainz
> > ________________________________________
> > Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von
> reyhaneh ebrahimi [reyhanehebrahimi52 at gmail.com]
> > Gesendet: Freitag, 26. November 2021 23:51
> > An: A Mailing list for WIEN2k users
> > Betreff: [Wien] qtl
> >
> > Dear all Wien2k users,
> >   I used the "qtl" program (considering Qsplit=0 and Qsplit=1) for GdAl2
> compound to plot the contribution of f5/2 and f7/2 in the 4f orbital of Gd
> ions in this compound. I considered spin-polarization and spin-orbit
> coupling in my calculation and executed my calculation using PBE+U.
> > Due to the electronic configuration of Gd3 ions ([Xe] 4f7 5d1 6s2 ), we
> know that this compound is a typical pure spin system. In other words
> according to the Hund’s rules it has spin magnetic moment S = 7/2 and
> orbital moment L = 0. Therefore, about this matter that J=L+s & L-s, J
> should be equals to 7/2 in this compound  and  we expected that it can not
> be seen the splitting of f5/2 and f7/2 in this compound. But when we used
> the "qtl" program, for Qsplit=0 we have DOSs for both f5/2 and f7/2, as can
> be seen from this link:  "
> https://www.mediafire.com/view/94j0289p08sz69c/qtl.jpg/file "
> > Also when we used Qsplit=1, this program produce DOSs  for (l, ml) with
> l=3, as can be seen from this link: "
> https://www.mediafire.com/view/b6yja78pohfjn39/l%252Cml.jpg/file " I
> don't know why this is happened? While about the electronic configuration
> of Gd3+,  L should be equal to Zero not 3. Would you please, help me to
> know the difference between L which is considered in "qtl" program and L
> which is computed using Hund's rules for atoms?
> > Thank you very much
> > Sincerely yours
> > Reyhaneh
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20211130/011d1e7e/attachment.htm>