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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