I have tried several slab models and the first conduction band is still meaningless, i.e. much higher than it should be in real crystall. I have not tried to optimize the structures though.
I guess, i have to 1. Optimize the structure. 2. Remove some electrons from the system, hoping to create surface charge. Am i right here? Best Regards, Alexander Shaposhnikov On Saturday 27 January 2007 14:22, Alexander Shaposhnikov wrote: > Hello Dr. Baroni, > > Thank you, i was thinking about surface myself, > good to know i was in the right direction! > I will try to create slab surface model. > > Best Regards, > Alexander Shaposhnkov > > On Saturday 27 January 2007 13:54, Stefano Baroni wrote: > > On Jan 27, 2007, at 8:39 AM, Alexander Shaposhnikov wrote: > > > My question is, what is the established approach for the > > > calculations of > > > electron affinity for the plane wave band dft calculations? > > > > I believe, you should first ask (and answer) the preliminary > > question: what makes " ... the first conduction band ... > > meaningful ..?.. " The answer does not depend on the theoretical > > approach (DFT), nor on the basis set (plane waves), but on nature: > > the surface. So, in order to calculate electron affinities in an > > extended system you have to simulate "the place the added electron > > comes from", i.e. the vacuum, and the interface between that place > > and the solid, i.e. a surface. > > > > Hope this clarifies a bit. > > > > Stefano > > > > --- > > Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - > > Trieste > > [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) > > > > Please, if possible, don't send me MS Word or PowerPoint attachments > > Why? See: http://www.gnu.org/philosophy/no-word-attachments.html > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
