[Wien] bulk-like slab

[Torsten Andersen]

And if you are looking for anything like a dipole moment, you will have 
to break the inversion symmetry (which is broken at an interface, but 
restored with symmetric slabs)...

Best regards,
Torsten Andersen.

Stefaan Cottenier wrote:
>>        In order to simulate the interface between two bulk-like slabs, we
> 
> must ensure the presence of a bulk-like slab. So I want to know is there a
> criterion for  the presence of a bulk-like slab?
> 
> It depends on the property you are looking at. For very local properties (a
> hyperfine field, for instance), 5 to 7 layers are enough. More extended
> properties (a strain field near an interface) you need more. In my
> experience, you should use at least 7 layers (for 5 layers usually there are
> clear signs of communication between the two surfaces/interfaces of the
> slab). A possible strategy: calculate the property you are interested in in
> a test system with 5,7,9,... layers, and see where it saturates.
> 
> Stefaan
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 

-- 
Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/