Oops... I was almost forgetting to cite the other half of the semiconductor sky... Not so wise...:-) You may also want to read the following Van de Walle's paper:
C. G. Van de Walle and J. Neugebauer, J. Appl. Phys. 95, 3851 (2004) Yours Giuseppe > Hello everyone, > > I am trying to study impurities in SiC bulk material. For this, I use a big > unitcell of 2x2x2. I do not understand how to do a relaxation in this system, > ie, which atoms should be kept fixed? I was thinking that the > unitcell boundary > atoms would automatically be kept fixed but that does not seem to be > the case. > Any help will be much appreciated. > > -- > Izaak Williamson > Research Assistant > Physics Department > Boise State University Giuseppe Mattioli ISM-CNR Italy
