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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von reyhaneh
ebrahimi [reyhanehebrahim...@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@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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@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
