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.kar...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@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 <pbl...@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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--
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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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW:
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
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