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[MANUEL PEREZ JIGATO <mpj@fyslab.hut.fi>]

hi, there is a recent paper on the subject of point defects:
that could be helpful as well:

Lento, J., Mozos, J.-L., Nieminen, R.M., Charged point defects in 
semiconductors and the supercell approximation, Journal of Physics: 
Condensed Matter 14, 2637-2645 (2002).

Manolo


On Tue, 24 Feb 2004, Vincenzo Fiorentini wrote:

> I don't know whether abinit takes care of this, but the standard way
> to proceed for charged point deefcts is to assume a neutralizing
> background and sum to the energy thus obtained a correction 
> q^2 A/(2 eps L), in Ha, q being the charge, eps the dielectric
> constant (static if you relax ions), L the lattice constant of your
> cell and A the Madelung constant of the superlattice. You find a
> description of  this in Makov and Payne, in PRB around 1995. The
> correction is for   monopole-monopole interactions; you may have
> dipoles to take care of, also discussed in the same paper. Note that 
> a recent paper (PRL 03) by SH Wei questions the usage of these
> corrections. 
> 
> best - Vincenzo Fiorentini
> 
> 
> >  dealing with charged systems
> 


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 Manuel Perez Jigato
 Helsinki University of Technology
 Laboratory of Physics
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