[Pw_forum] Calculations of work-function of slab

Nicola Marzari marzari at MIT.EDU
Mon Sep 11 22:02:21 CEST 2006

Hong, SamPyo wrote:
> 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
> _______

Hi Sampyo,

here is the link:



Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

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