[Wien] orbital part of magnetic susceptibility

[tran at theochem.tuwien.ac.at]

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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