[Pw_forum] best pseudo for Ni in b-NiOOH

[Elliot Menkah]

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Hello Francesca,
- From my experience, you would have to test them by using them to
compute basics properties such as lattice parameter, bulk, modulus, etc.
and that would help you make an informed decision on that.


Kind Regards,

Elliot.


NB: Please do well to sign with your full name and affiliation

On 10/27/2014 11:03 AM, francesca costanzo wrote:
> Dear all,
> I am studying the b-NiOOH surface doped with Co.
> I was wondering which is the best electronic configuration to be used in
> the valence part of the UPS for Ni:
> 4s1d9 or 4s2d8?
> and in the case of Co:
> 4s1d8 or 4s2d7?
>
> Thank you in advance for your suggestions,
>                   Best regards,
>                                 Francesca
>
>
>
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- -- 
Elliot S. Menkah
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Kumasi
Ghana

Tel: +233 243-055-717

Alt Email: elliotsmenkah at gmail.com
           elliotsmenkah at hotmail.com

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