[Pw_forum] charged defect in a unit cell

[Tram Bui]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110630/4481e007/attachment.htm