[Pw_forum] Query regarding Al2O3 system slab calculation

[Vikas Varshney]

Dear Lin,
Thank you very much for your answer. I will definitely go through the
archives now you have mentioned supercell approach.

Best Regards,
Vikas

On Wed, Jun 2, 2010 at 5:07 AM, Ngoc Linh Nguyen <nnlinh at sissa.it> wrote:

>  Vikas Varshney wrote:
> > Dear All,
> >
> > My final motivation is to simulate adsorption of several small
> > molecules on Al2O3 slab. The strategy I am undertaking (and hence I
> > have few questions) is below. Please correct me if I am wrong at any
> > stage of my calculation.
> >
> > I want to get the ground state of the Al2O3 slab. In this regard, I
> > got the unit cell of Al2O3 which is trigonal ( Space group R-3c, point
> > group D3d, 30 atoms) . This is not the primitive unit cell (which is
> > rhombhohedral and contain 10 atoms). The reason is to eventually
> > simulate 0 0 1 surface. It seems that the structure consist of 2 basis
> > atoms. The rest are defined by different symmetry operations for the
> > point group of Al2O3.
> >
> > Is is possible to make use of symmetry operations and run the
> > calculation on unit cell of Al2O3 by specifying only two basis atoms
> > and then run slab calculation with 30 atoms? Or should I just create
> > a 30 atom unit cell with vacuum along Z direction in a slab geometry
> > and relax it?
> I am not clear about your question much.
> Anyway, I do the simulation of adsorption on the slab by form a
> supercell that stores the substrate + vacuum + adsorbate atoms.
> You can see in previous archives to understand how to form a supercell.
>
> Best,
>
> Linh
>
>
>
>
>
>
>
>
> > Best Regards,
> > Vikas
> >
> >
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>
> --
> -----------------------------------------------------
>  Nguyen Ngoc Linh, PhD Student
>  c/o:   SISSA & CNR-INFM Democritos,
>        via Beirut 2-4, 34014 Trieste (Italy)
>  email: nnlinh at sissa.it
>  phone: +39 04 03787 319
>  skype: ngoclinh84phys
> -----------------------------------------------------
> "The physics is theoretical but the fun is real"
>
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