[Pw_forum] Non-standard band populations in semiconductors

[Vladlen Zhukov Windows]

  Dear all,  

      It happens sometimes to have  a non-standard population of  bands calculated  with Espresso.    E.g.,  in the Journ. Phys.  Cond. Matter,  19 (2007) 425218  the conductivity band  of  semiconducting LiH  was populated  with  a small number of doping  electrons,  VCA approximation. My case is  that  I need,  within  non-scf scheme,  a  hole in the valence band of a semiconductor and  electron in the conductivity band.  I wonder if there is a simple  tool in Espresso  to perform  such trick?

                                            Vladlen P.  Zhukov,  Prof.
                               
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090212/437db3db/attachment.html>