I am a PhD student and I use CRYSTAL to calculate bulk and surface properties of NiO. I’d like to define work function from my calculations. Is there any easy way to calculate work function for a surface using CRYSTAL? How is it done?
Yes, there is a relatively simple way to evaluate the work function for a surface,
which requires the calculation of the electrostatic potential at a large distance from the surface.
There is an on-line Tutorial about metallic systems, whose final part describes how
to obtain the work function by means of a guided example.
You can find it at: http://www.theochem.unito.it/crystal_tuto/mssc2013_cd/tutorials/index.html
and then under the “Advanced Tutorilas” menu at “Metals: bulk and surfaces”.