Dear Professor Gironcoli, Thank you for your time.
Sincerely, Dae Kwang Jun On Mon, Jun 6, 2016 at 7:51 PM, stefano de gironcoli <[email protected]> wrote: > if a dipole layer develops at the interface (likely to occur when you put > together atoms with different charges and electro-negativity) a step in the > electrostatic potential would result... which directly shifts your > band-offset. > think of how you can modify the workfunction of a surface (which is the > band offset between the material and vacuum) by adsorbing polar molecules > or anything that create a dipole layer. > > interface interminxg dependence in heterovalent junctions have been > studied extensively (among many others) by Maria Peressi. You may wont to > read some of her works starting with > > 1. > Band engineering at interfaces: theory and numerical experiments > By: Peressi, M; Binggeli, N; Baldereschi, A > JOURNAL OF PHYSICS D-APPLIED PHYSICS Volume: 31 Issue: 11 Pages: > 1273-1299 Published: JUN 7 1998 > > 2. > LOCAL INTERFACE COMPOSITION AND BAND DISCONTINUITIES IN HETEROVALENT > HETEROSTRUCTURES > By: NICOLINI, R; VANZETTI, L; MULA, G; et al. > PHYSICAL REVIEW LETTERS Volume: 72 Issue: 2 Pages: 294-297 > Published: JAN 10 1994 > > 3. > TUNING BAND OFFSETS AT SEMICONDUCTOR INTERFACES BY INTRALAYER DEPOSITION > By: PERESSI, M; BARONI, S; RESTA, R; et al. > PHYSICAL REVIEW B Volume: 43 Issue: 9 Pages: 7347-7351 Published: > MAR 15 1991 > > HTH > > stefano > > > On 06/06/2016 12:37, Dae Kwang Jun wrote: > > 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 <[email protected]> > 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 <[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]> >> [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 >> > > > > _______________________________________________ > Pw_forum mailing > [email protected]http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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