[Pw_forum] Dipole correction in superlattice with no vacuum

[Dae Kwang Jun]

Dear Professor Gironcoli,

Thank you for your time. I do not think I understand the dependence of the
band offset in the interface. From what I understand, band offset
calculations are obtained from the  average potential in the bulk region
and bulk band edges (or core levels). I have seen many journals that state
the interface structure is important, and I know they should be. However, I
do not know how the structure of the interface affects the band offset if
only the bulk band edges and bulk average potetential are used to calculate
it. Could you recommend me a reference that explains this? Most references
that I have found show how defects and strain influence the band offset but
do not explain why.

Thank you in advance,

Dae Kwang Jun

On Sun, Jun 5, 2016 at 5:21 PM, Stefano de Gironcoli <degironc at sissa.it>
wrote:

> ... However in the case of band lineup between heterovalent material band
> offset is strongly dependent on details of the interface.. So I don't know
> how meaningful the calculation can be.
>
> stefano
> (sent from my phone)
>
> > On 05 Jun 2016, at 10:17, Stefano de Gironcoli <degironc at sissa.it>
> wrote:
> >
> > I think one could use the electric field option putting a dipole layer
> deep in the bulk of one of the two materials (maybe the metal) and monitor
> when the macroscopic average of the electrostatic potential is horizontal
> in the oxide to obtain the electrostatic lineup.
> >
> > stefano
> > (sent from my phone)
> >
> >> On 05 Jun 2016, at 07:29, Dae Kwang Jun <jdaekwang at gmail.com> wrote:
> >>
> >> Dear all,
> >>
> >> I am trying to find the band offset between a polar metal oxide and a
> metal. Is it possible to make a dipole correction without any vacuum in the
> superlattice or supercell?
> >>
> >> Sincerely,
> >>
> >> Dae Kwang Jun
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> >
>
>
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