[Pw_forum] Calculations of work-function of slab

Hong, SamPyo likedew at phys.ksu.edu
Mon Sep 11 21:50:00 CEST 2006


Hi,
 
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?
 
Thanks.
 
Sampyo Hong
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