The CPA approach works very nice.
But there is a problem with the impurity
placing at a interstitial with probability,
say 0.1. For example, the interstitial
is situated in the crystal AlN (zb structure)
at a point (1/2,1/2,1/2), and one needs to put the oxygen atom
with probability 0.1. The formula would be as Al1N1Vac0.9O0.1, wher Vac is situated
at a point (1/2,1/2,1/2). In case of the
probability 1.0 - no problem.
With respect, Steve.
Impurity at interstitial with probability less than 1.0.
Moderator: bguster