[DFTB-Plus-User] band alignment using DFTB calculations

[Ben Hourahine]

Hello Gergely,

there is code in review at the moment to calculate the electrostatic
potential for DFTB+ at specified points, so this may provide one
solution. Assuming this is included in the 18.1 release, you can try
that as an approach.

Alternatively, as you suggest, it is possible to evaluate the density
using waveplot. This could then be used to calculate the potential.

Finally, it would also be possible to construct a supercell containing
the two slabs and project the electronic states to obtain indications of
the relative potentials.

Regards

Ben

On 13/01/18 19:47, juhasz.g.aa wrote:
> Dear everybody,
> I would like to compare the position of the bands in different semiconducting slabs 
> I wonder if there is a way to estimate the work function or calculate (estimate) the vacuum level in DFTB calculations? Does it make any sense to calculate somehow an electrostatic potential from the calculated electronic density etc, or I should not rely on it that much?
> Thank you for your advice,
> Gergely Juhasz
> Tokyo Institute of Technology, Japan
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user

-- 
      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/4 THE Awards Entrepreneurial University of the Year
      2012/13 THE Awards UK University of the Year

   The University of Strathclyde is a charitable body,
        registered in Scotland, number SC015263