Dear Prof. Blaha and Prof. Gerhard Thank you very much for your prompt reply to my email.
>And of course there must be a spin-orbit splitting into 5/2 and 7/2 Would you please help me to knowing that why this should be happened in the Gd atoms of GdAl2 compound? I explain my problem again briefly. About crystal field theory we expected that there is no splitting in Gd atoms in its ground state, 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 as mentioned in my first E-mail when I plot the DOS using "qtl" program, we see the splitting in f orbital of Gd in GdAl2 compound 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>* " . >look at your core eigenvalues for l=1 or 2 Would you please explain me more about this sentence? I found the core states of my compound for this purpose and saw the eigenvalues in this file. I attached this file in the " *https://www.mediafire.com/file/7xvyyk2z6icauxr/core.txt/file <https://www.mediafire.com/file/7xvyyk2z6icauxr/core.txt/file>* " link. But unfortunately I do not know how can I use from this file to solving or better understanding the answer of my problem. >but they should be completely occupied for one spin and thus the total L is zero. Would you please help me to know why this should be happened, I mean why they should be completely occupied for one spin? Thank you very much in advance Sincerely yours, Reyhaneh On Sat, Nov 27, 2021 at 2:34 AM Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > 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 >
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