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

Matt W mattwa... at gmail.com
Thu Apr 25 10:23:14 UTC 2019


I don't know what the *.bs files are, but you can print off the 
electrostatic potential with the &V_HARTREE_CUBE section in &DFT &PRINT. 
You can then get an average potential  using the cubecruncher utility or a 
bit of scripting and check whether it behaves as expected. It potentially 
depends on the poisson solver - the zero of potential in a periodic system 
is not rigorously defined.



On Friday, April 19, 2019 at 6:00:26 AM UTC+1, i... at gmail.com wrote:
> 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 
> (VBV-MEP)?
> Thx in advance!
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