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.


> 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

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