[Wien] qtl

[reyhaneh ebrahimi]

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
<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
<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
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