[CP2K-user] Valence band maximum regarding to electrostatic potential

i.a.b... at gmail.com i.a.b... at gmail.com
Fri Apr 19 05:00:26 UTC 2019

Hi all!
I need to calculate bands line up for heterojunction. And there is a method 
which is described in Van de Walle's work (Physical Review B V. 34 N. 8 15 
oct. 1986 "Theoretical calculation of heterojunction discountinuties in the 
Si/Ge system"). The 1st step of this method is to perform band structure 
calculation of pure materials and from this calculation authors obtain how 
far is maximum of valence band (VBM) from mean electrostatic potential 
(MEP) of material.
So, the question arises how values in *.bs file are connected with mean 
electrostatic potential? Is it correct to consider, that for pure material 
mean electrostatic potential is zero and thus values in *.bs file are 
absolute? Or there should be another approach to obtain the difference 
Thx in advance!
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