[Pw_forum] Calculations of work-function of slab
likedew at phys.ksu.edu
Mon Sep 11 21:50:00 CEST 2006
As the subject title says, I am intereted in calculations of workfunction for a given slab (surface). (I'm afraid that this topic may have been covered, but as I did some search on the pw_forum archive, I couldn't find a result though.)
How can workfunction be calculated in the code? As the total potential can be calculated using pp.x (plot_num=1), can work-function be the difference between the potential energy at the vacuum (in a supercell) and the Fermi energy which is given by the code?
Department of Physics, Kansas State University, Manhattan, KS 66506, USA.
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