[Wien] qtl-cfp

[Tran, Fabien]

For some very brief explanations:
https://en.wikipedia.org/wiki/Term_symbol
https://pubs.acs.org/doi/abs/10.1021/ed075p1339

________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Fecher, Gerhard <fecher at uni-mainz.de>
Sent: Saturday, January 1, 2022 5:20 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] qtl-cfp

You still do not distinguish between single particle orbital angular momentum l (lower case) and many particle orbital angular momentum L (upper case).
You have to understand first the difference.
I suggest that you read and understand the textbook "The Theory of Atomic Structure and Spectra" by Robert D. Cowan or something that is similar comprehensive.


Happy New Year
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, 31. Dezember 2021 21:29
An: A Mailing list for WIEN2k users
Betreff: [Wien] qtl-cfp

Dear all Wien2k users,
 I used the "qtl" program (considering Qsplit=0 and Qsplit=1) for GdAl2 compound to plot the density of states of f5/2 and f7/2 electrons in the 4f orbital of Gd ions in this compound. I considered spin-polarization and spin-orbit coupling and executed my calculation using PBE+U (U=5eV).
Due to the electronic configuration of Gd3 ions ([Xe] 4f7 5d1 6s2 ), we know that this compound is a typical pure spin system. In the other words, according to the Hund’s rules it has only the spin magnetic moment S = 7/2 (orbital moment L = 0). Therefore, about this matter that J=L+s & L-s, J should be equals to 7/2 in this compound. About the crystal field theory, we expected that it can not be seen the splitting of f5/2 and f7/2 in the density of states in the 4f orbital of Gd ions, as can be seen in this link: "  https://www.mediafire.com/view/vklrkmb4cc2c5c7/crystal.jpeg/file  ". 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 ". Would you please help me to know why the splitting of f5/2 and f7/2 electrons in the 4f orbital of Gd ions  in my graph accoured ?

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 " 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 and considered in the cfp program ?

Thank you very much
Sincerely yours
Reyhaneh
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