[Pw_forum] Co Pseudopotential

[jia chen]

Hi,

If I understand you correctly, there is electron transfer between the
surface and the Co atom which makes the spin polarization of Co atom to be
1. Not very surprising to me.

On Mon, Aug 8, 2011 at 7:16 PM, Izaak Williamson <izaakw89 at yahoo.com> wrote:

> Thank you Heather and Jia for your replies. For a single Co atom, I do get
> the total magnetization of 3 but when Co is on a surface, its spin
> polarization comes out to be 2, which is S=1. The all-electron calculations
> were also done using pbe functional and on the same surface and with the
> same coverage of Co.
>
> Heather, what do you mean by locally? I do calculate the spin polarization
> from pdos. The whole system does have an even number of electrons but why
> does it result in S=1? Any explanation would be appreciated.
>
>
> --
> Izaak Williamson
> Research Assistant
> Physics Department
> Boise State University
>
>
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>


-- 
Jia Chen
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