<div dir="ltr"><font color="#20124d" size="4">Dear Prof. Blaha and Prof. Gerhard</font><div><font color="#20124d" size="4"><br></font><div><font color="#20124d" size="4">Thank you very much for your prompt reply to my email.</font></div><div><br></div><div><font color="#0000ff" size="4">>And of course there must be a spin-orbit splitting into 5/2 and 7/2</font></div><div><font size="4">Would you please help me to knowing that why this should be happened in the Gd atoms of GdAl2 compound?</font></div><div><font size="4">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: " <font color="#073763"><b><a href="https://www.mediafire.com/view/vklrkmb4cc2c5c7/crystal.jpeg/file">https://www.mediafire.com/view/vklrkmb4cc2c5c7/crystal.jpeg/file</a></b> </font> "</font></div><div><font size="4">But as mentioned in my first<font color="#20124d"> E-mail</font> 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 : " <b style=""><a href="https://www.mediafire.com/view/94j0289p08sz69c/qtl.jpg/file" target="_blank" style=""><font color="#073763">https://www.mediafire.com/view/94j0289p08sz69c/qtl.jpg/file</font></a></b> " .</font></div><div><br></div><div><font color="#0000ff" size="4">>look at your core eigenvalues for l=1 or 2</font></div><div><font size="4"><font color="#20124d">Would you please </font>explain me more<font color="#20124d"> about this sentence? I found the core states of my compound for this </font>purpose<font color="#20124d"> and saw the eigenvalues in this file. I attached this file in the " </font><b style=""><font color="#0c343d"><a href="https://www.mediafire.com/file/7xvyyk2z6icauxr/core.txt/file">https://www.mediafire.com/file/7xvyyk2z6icauxr/core.txt/file</a></font></b><font color="#20124d"> " link. But unfortunately I do not know how </font>can I use from this<font color="#20124d"> file to </font>solving<font color="#20124d"> or better </font>understanding<font color="#20124d"> the answer </font>of my<font color="#20124d"> problem.</font></font></div><div><br></div><div><font color="#0000ff" size="4">>but they should be completely occupied for one spin and thus the total L is zero.</font><br></div><div><font size="4" color="#20124d">Would you please help me to know why this should be happened, I mean why they should be completely occupied for one spin?</font></div></div><div><font size="4" color="#20124d"><br></font></div><div><font size="4" color="#000000">Thank you very much in advance</font></div><div><font size="4" color="#000000">Sincerely yours,</font></div><div><font size="4" color="#000000">Reyhaneh</font></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Nov 27, 2021 at 2:34 AM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">And of course there must be a spin-orbit splitting into 5/2 and 7/2 <br>
(look at your core eigenvalues for l=1 or 2), but they should be <br>
completely occupied for one spin and thus the total L is zero.<br>
<br>
Am 27.11.2021 um 09:47 schrieb Fecher, Gerhard:<br>
> when talking about the orbital momentum, you missed the difference between capital L and lower case l<br>
> If you would not find f-electrons (l=3) in Gd, then something would be completely wrong<br>
> <br>
> Ciao<br>
> Gerhard<br>
> <br>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
> "I think the problem, to be quite honest with you,<br>
> is that you have never actually known what the question is."<br>
> <br>
> ====================================<br>
> Dr. Gerhard H. Fecher<br>
> Institut of Physics<br>
> Johannes Gutenberg - University<br>
> 55099 Mainz<br>
> ________________________________________<br>
> Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von reyhaneh ebrahimi [<a href="mailto:reyhanehebrahimi52@gmail.com" target="_blank">reyhanehebrahimi52@gmail.com</a>]<br>
> Gesendet: Freitag, 26. November 2021 23:51<br>
> An: A Mailing list for WIEN2k users<br>
> Betreff: [Wien] qtl<br>
> <br>
> Dear all Wien2k users,<br>
> 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.<br>
> 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: " <a href="https://www.mediafire.com/view/94j0289p08sz69c/qtl.jpg/file" rel="noreferrer" target="_blank">https://www.mediafire.com/view/94j0289p08sz69c/qtl.jpg/file</a> "<br>
> Also when we used Qsplit=1, this program produce DOSs for (l, ml) with l=3, as can be seen from this link: " <a href="https://www.mediafire.com/view/b6yja78pohfjn39/l%252Cml.jpg/file" rel="noreferrer" target="_blank">https://www.mediafire.com/view/b6yja78pohfjn39/l%252Cml.jpg/file</a> " 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?<br>
> Thank you very much<br>
> Sincerely yours<br>
> Reyhaneh<br>
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-- <br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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