[Pw_forum] work function of Metal transition metal oxide.

[Bipul Rakshit]

Dear Giovanni,
I am using 8 Double layer of ZnO and 6layers of Au. and U value of 12 eV on
Zn and 6.5eV on Oxygen. I am getting the workfunction values of 4.95 eV
without oxygen vacancy
and 4.96 with oxygen vacancy.

The corresponding graphs I attached with it. and I also attached the input
file where I include the dipole correction.
I remove the oxygen from 3rd and 5th layer from Au-ZnO interface. While
keeping the 7th and 8th layer fixed at bulk position.

regards

On Mon, May 18, 2015 at 1:46 PM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

> What is the value of the work function you obtain in the two cases? Could
> you please post a plot of the electrostatic potential in the two cases,
> with relevant energies (Fermi level) highlighted?
>
> giovanni
>
> > On 17 May 2015, at 11:50, Bipul Rakshit <bipulrr at gmail.com> wrote:
> >
> > Dear users,
> > I am calculation metal (Au) - ZnO work-function. Au(111) is over the
> ZnO(0001) surface. Since ZnO (0001) surface is polar, so i applied dipole
> correction.
> > I am using 6Layers of Au and 8 double layer of ZnO. So is the
> workfunction is just the difference between fermi energy Ef and the
> constant potential in vacuum. Which i got after running pp.x and then
> average.x  Or something else.
> >
> > I am asking this because when after removing two oxygen's from ZnO's 3rd
> and 5th layer, there is no change in the workfunction. But I am expecting a
> change due to excess electrons of ZnO.
> >
> > --
> > Dr. Bipul Rakshit
> > Research Associate,
> > Institute of Physics (IOP),
> > Bhubaneswar- 751 005
> > Orissa
> > India
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
>
>
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-- 
Dr. Bipul Rakshit
Research Associate,
Institute of Physics (IOP),
Bhubaneswar- 751 005
Orissa
India
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