[Pw_forum] passivation

[Prasenjit Ghosh]

On 14 April 2010 16:03, Ngoc Linh Nguyen <nnlinh at sissa.it> wrote:

> peyman amiri wrote:
> > Dear all
> >  I am working on (100) and (110) free surfaces of cubic NaCl type MnSe
> > (alpha-MnSe) with aniferromagnetic order in 111 direction. Since
> > alpha-MnSe is a semiconductor, I like to passivate the Mn and Se
> > dangling bonds at the free surfaces by using Hydrogen atoms.
> > Unfortunately it is not clear to me which type of H pseudopotential
> > has to be used for passivation of surface Mn and Se atoms.
> >
> You should estimate it by yourself what is the best PP for your model,
> but in my opinion I often use ultrasolf PP for surface models than
> others because it results close experiment's one.
> If you use Ultrasolf PP, you should find also Ultrasolf PP for other
> kinds of atom.
>
>
I don't think it is the question of ultrasoft vs norm conserving. Rather it
is which exchange correlation functional one should use.....I don't have any
experience regarding MnSe passivated with H, however only for Se I found GGA
works quite well at least for predicting structural properties

you should make sure that for all the elements you should use the same
exchange correlation functional......u can mix ultrasoft PP with a norm
conserving one.

With regards,
Prasenjit.


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