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
