[Pw_forum] how to saturate dangling bonds in surface

[Paolo Giannozzi]

On Monday 28 August 2006 15:56, Eduardo Ariel Menendez P wrote:

> I have a problem of surface defect in MgO. This is ionic with rocksalt
> structure. In a supercell calculation one has a real surface and an
> artificial surface that should mimic the bulk material. ?Are there
> dangling bonds in the bulk-like surface? Must they be saturated with 
> a pseudo hidrogen (with charge one, at wich distance) ?

I am not sure what people actually does when calculating 
such an object, but I think it might be convenient to have 
two real surfaces. Surface relaxation in MgO shouldn't be 
significant beyond a few layers, so it should be feasible
with reasonably-sized supercells

Paolo
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