Dear Prof. Plaha, Thank you for the paper!
Best, Bin On Mon, Aug 24, 2015 at 2:00 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Von: nov...@fzu.cz > Datum: 07.08.2015 09:30 > > Dear Bin Shao, > > we routinely calculate rare-earth magnetism in oxides and fluorides using > combination of WIEN2k, Wannier90 and atomic-like program. Attached is our > latest paper submitted to J. Rare Earth on RE Kramers ions in garnets. > #### comment by P.Blaha: > paper too big for the mailing list ! You can find the paper at > http://www.wien2k.at/reg_user/unsupported/ at the "CFP" section. > ##### > The method can also be applied to RE intermetalics, though there we have > much less experience. Let me know if you are interested. > > Pavel > > > Dear Martin Pieper, > > > > Thank you for your reply. > > > > Actually, the energy difference can be observed by the photoluminescence > > experiment. I want to make a demonstration for the experiment from > > first-principles calculation. > > > > May I just ask why you go for the energy and not for the magnetization or > >> the susceptibility? > > > > > > I don't know how to calculate the susceptibility of a material from > > first-principles calculation. According to the definition, it is a > > constant > > indicates the response of a material to an external magnetic field. I > have > > got the magnetic moments for a give field, then how to get the > > susceptibility? Besides, I think the magnetic moments are almost the same > > as 4T when I changed the magnitude of the magnetic field. > > > > If there is some change of the crystal field ground state this should > >> show. > > > > > > Do you mean that the magnetic filed may be change the crystal field? I am > > not quite sure how to connect these two things, the magnetic field and > > crystal field. > > > > Best, > > > > Bin > > > > -- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://firstname.lastname@example.org/index.html > -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com
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