[Wien] TOT ENE -> vacancy energy

[MARC CAWKWELL]

Yes, that equation would only work if one element is present. I assumed
'Fabella' was looking at the vacancy formation energy in silicon, not a
silicon vacancy in a silicon-containing compound. The point is you need to
take into account the different numbers of atoms in the two calculations.
If you are looking at a certain type of vacancy in a multi-component
system you also need to know which atoms are missing, and their energies
in the bulk.

Marc

On Mon, 15 Nov 2004, Stefaan Cottenier wrote:

>
> > The vacancy formation energy is:
> > E_vac = ((N-1)/N)*E_tot(N) - E_tot(N-1)
>
> Am I right that this is valid only for a cell where all atoms are from the
> same element?
>
> Stefaan
>
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