[Wien] qtl-cfp

[reyhaneh ebrahimi]

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
<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
<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
<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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