[Pw_forum] Relaxation of impurity in bulk materials

[giuseppe.mattioli at mlib.ism.cnr.it]

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