Hello all,I am trying to get the LO-TO splitting in GaAs. But I am a bit
confused about the pseudo potential to be used. I have done calculations
using both the ultrasoft pseudopotential (USPP) and
the normconserving (NCPP). The phonon DOS which I have got using USPP
is matching with the reported one and that I have got using NCPP is not
matching. On the other hand, NCPP is giving the values of LO and TO modes
closer to the experimental where as the values obtained using USPP are more
deviated from the reported one.Please help me.Thank you.
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20081030/e0a9408d/attachment.htm
