[Wien] orbital part of magnetic susceptibility

[karima Physique]

Dear Prof. P. BLAHA

Thank you very much for your reply

I want to know why I have to calculate the internal field.
 will the orbital susceptibility obtained by a nmr calculation not be well
estimated in the magnetic case?
what is the method used to estimate it in the case where the value of the
internal field is known?

Thank you very much

Le lun. 13 mai 2019 à 07:34, Peter Blaha <pblaha at theochem.tuwien.ac.at> a
écrit :

> In a spin-polarized case, you have an internal magnetic moment (field).
> This is usually MUCH larger (eg. in bcc Fe ~ 30 T) than the induced
> field due to an external magnetic field (ppm or %, i.e. 0.1 T for an
> external field of 10 T).
>
> To calculate the internal magnetic field, you look at the spin contact
> term (:HFF in scf) and include spin-orbit coupling and use lapwdm to
> calculate orbital and dipolar fields (check out lecture notes on
> hyperfine fields in our workshop notes).
>
>
> Am 11.05.2019 um 18:15 schrieb karima Physique:
> > Dear Prof. P. Blaha and Wien2k users;
> >
> > 1) how to calculate the orbital part of susceptibility for spinpolarized
> > case using
> > x nmr lapw -mode in1
> > do I have to run spin-up after I calculate the spin-dn and after do the
> > sum.?
> > 2) the found value , does it contain the part of Langevin orbital
> > susceptibility ?
> >
> > Thank you in advance
> >
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>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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>
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