[Wien] RE How to do the different magnetic calculation for a material (for example:NiO)

[apostnik at uni-osnabrueck.de]

Dear A.Reggad:

if I remember correctly from textbooks on magnetism,
the paramagnetic substance contains local magnetic moments
which get aligned by external magnetic field, but tend to disorder
at temperature. Consequently, in order to simulate such a material
in a first-principle calculation, you need two essential elements:
i) a machinery to treat disorder (be it by choice of large enough
supercells and averaging over configurations, or, say, within
the coherent potential approximation), and ii) - not absolutely demanded
but often practical - an option in the code to treat noncollinear
magnetic moments. An example of recent calculation along this line
(an arbitrarily selected one among many other examples, that however
explicitly contains "paramagnetic" in the title): Phys.Rev.B 85, 144404.

Good luck

Andrei Postnikov


> Thanks Mr Delamora for your reply
>
> But I want to know how to do a paramagnetic calculation
>
> A paramagnetic calculation is a non magnetic one or not?
>
> Thanks
> --
> Mr: A.Reggad
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> Algerie
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