... 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 <[email protected]> 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 <[email protected]> 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 >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
