[Wien] f orbital under an external magnetic field

[Peter Blaha]

Von: novakp at 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



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