[Wien] השב: Re: estimation

[zanov]

http://www.nature.com/nnano/journal/v3/n2/fig_tab/nnano.2008.2_F1.html


נשלח מסמארטפון ה-Samsung Galaxy שלי.
-------- הודעה מקורית --------מאת: Peter Blaha <pblaha at theochem.tuwien.ac.at> תאריך: 22.6.2017  16:51  (GMT+02:00) אל: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> נושא: Re: [Wien] estimation 
The largest contribution is probably the spin suszeptibility.
You can calculated it with the procedure for NMR Knight shifts, see UG.

The susceptibility is then just the induced moment divided by the 
external field.
Beware, there are a couple of different definitions of this 
susceptibility, so the conversion of the simple result above into 
experimental units depends a lot on that (see wikipedia, ...)

In addition there is the orbital susceptibility, which you obtain from 
an NMR calculation.



On 06/22/2017 12:45 PM, Wien2k User wrote:
> Dear Wien2k Users;
> I am still waiting for an answer from Prof P.Blaha or Wien2k users.
>
> "How can I estimate the magnetic susceptibility for a metalic compound
> with Wien2k?"
>
> 2017-06-18 17:57 GMT+02:00 Wien2k User <wien2k.user at gmail.com
> <mailto:wien2k.user at gmail.com>>:
>
>     Dear Wien2k users,
>
>     How can I estimate the magnetic susceptibility for a metalic
>     compound with Wien2k?
>
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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