[Wien] (111) surface

[Lukasz Plucinski]

Dear Prof. Blaha and Michael Gurnett,

Thank you for support with structure files!!!

For surface electronic structure its good to have many layers! In this
way surface bands are easier to separate from bulk ones. This is because
more atoms in supercell means more eigenvalues and more 'choices' for bulk
and surface. So I will try with 23 if only the Linux server I am using
can handle this.

Regards,

Lukasz




On Wed, 24 Mar 2004, Peter Blaha wrote:

> > How to model 111 surface of fcc material ? (e.g. Cu(111) or GaAs(111))
> >
> > I would like to relax Cu(111) and get the surface electronic structure.
> >
> > I would also like to make some calculations on Si(111) covered with some
> > monolayers.
>
> Here comes a struct file of Gold 111 surface modelled with 23 layers
> (Depending on your interest you may not need that many layers).
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
>