[Wien] Beween non spin polarized and spin polarized calculations

[Peter Blaha]

Au has an odd number of electrons, so it is NOT a paired system.

The Au atom is spinpolarized and fcc Au at some (probably very large) 
lattice parameter will behave like a single Au atom.

Zn or Cd are paired electron systems.

On 11/8/19 2:12 PM, Abderrahmane Reggad wrote:
> 
>     Can we get the NM structure of fcc Fe which gives a zero moment when
>     we use spin polarized calculation? Is it the FSM procedure the good
>     choice?
> 
> I have to mention that the fe metal is an unpaired electron system 
> wheras the Au  metal is a paired electron system. Can we get a 
> ferromagnetic solution for a Fcc Au metal?
> 
> 
> 
> 
> -- 
> Dr. Abderrahmane Reggad
> Engineering Physics Laboratory
> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, 
> Algeria
> Tel: +213(0)561861963 - Algeria
> 
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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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