[Pw_forum] Dipole correction in superlattice with no vacuum

[Dae Kwang Jun]

Dear Professor Gironcoli,

Thank you for your time.

Sincerely,

Dae Kwang Jun

On Mon, Jun 6, 2016 at 7:51 PM, stefano de gironcoli <degironc at sissa.it>
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 <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>
>> 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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