[Wien] orbital part of magnetic susceptibility

[karima Physique]

Thank you prof. F. Tran for your reply

This document is very important which explains the method to calculate the
internal field (orbital and dipolar) but I just want to know how to get the
orbital susceptibility once the hyperfine field is known for spin polarized
case




Le lun. 13 mai 2019 à 22:22, <tran at theochem.tuwien.ac.at> a écrit :

> Some guidance here:
>
> https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Hyperfine_NMR.pdf
>
>
> On Monday 2019-05-13 22:19, karima Physique wrote:
>
> >Date: Mon, 13 May 2019 22:19:28
> >From: karima Physique <physique.karima at gmail.com>
> >Reply-To: A Mailing list for WIEN2k users <
> wien at zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> >Subject: Re: [Wien] orbital part of magnetic susceptibility
> >
> >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
> >      WWW:
> >
> http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
> >
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> >
> >
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