[Pw_forum] charged defect in a unit cell

[Giuseppe Mattioli]

Dear Tram Bui
First, you may want to carefully read the following paper:

Van de Walle, C. G.; Neugebauer, J. J. Appl. Phys. 95, 3851 (2004)

HTH
Giuseppe

On Thursday 30 June 2011 23:33:21 Tram Bui wrote:
> Hi Everyone,
>      I'm working with the beta- SiC, zinc-blend structure, and I have come
> across some paper talking about the energy formation of a charged defect,
> e.g. carbon vacancy with positive charge 1, or positive charge 2, or
> silicon vacancy with positive charge 1 or negative charge 1.  For example,
> if I'd like to calculate the energy for carbon vacancy with positive charge
> 2, how would I do that? So would anyone please give me some information on
> how to make the cell charged in quantum espresso?
>
> Regards,
>
> Tram Bui
>
> M.S. Materials Science & Engineering
> trambui at u.boisestate.edu



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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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