Dear colleagues,
We already used siesta to treat vacancies in GaAs in various charge
states. For vacancies the additional charge added to the system
(NetCharge = -1, -2 ....) is located at the vacant site, so this is
physically correct.
Now that we want to study interstitial, the picture is not clear for me:
I'm thinking of two possibilities :
1- Add one Ga atom at the interstitial position, next add a Netcharge
to the system for example -2.
In case the charge is not localized near the interstitial, for
example highly delocalized and spreads over the whole crystal ; is it
physically correct to assume that it is equivalent Ga-2 ion .
2- Or, insert a Ga-2 ion rather that putting NetCharge =-2 but I'm not
sure if this is feasible with siesta.
Can some body give some advice please.
Thanks in advance
