Dear Prof. Marzari,
thank you very much for all your suggestions and
concerns. I'm really overwhelmed !
I've looked at work function calculation (thanks
to the links you provided). Now, I have a monolayer of crystalline
non-polar semiconductor material and I can calculate the planar and
macroscopic averages for unstrained and strained cases. But I'm still a
little bit confused about fixing the reference. Should I take macroscopic
average of Hartree potential at vacuum as the reference ?
I've thought about the following steps (in light of your previous
explanation):
1. Do a bulk calculation and find out the macroscopic average
2. Do the strained monolayer and see where the macroscopic average sits
with respect to vacuum level.
But then I don't understand why do we need a bulk calculation if I can
get the vacuum level (in sigle-layer) and can align it for all strain cases
and refer the HOMO-LUMO directly to that !
I know I have a lot of doubts and I truly
appreciate your patience and all your helpful suggestions.
Thanks,
Rajdeep Banerjee
JNCASR
Bangalore, India
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