[Pw_forum] Dipole correction in superlattice with no vacuum

[Stefano de Gironcoli]

... 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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