ABINIT Discussion Forums

Hi,

Is it possible to perform calculations for an alloy such as Al_xGa_(1-x)As where eg. x=0.22?
I understand a 50-50 relation such as GaAs is calculable, but how would it be for the above mentioned relation?

Kind regards,
Bjørnar

You would construct a supercell. There are lots of studies of alloys in the literature by first principles methods.