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 < [email protected]> 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 <[email protected]> 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 > > [email protected] > > 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: [email protected] > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.na.infn.it/~cantele > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Bipul Rakshit Research Associate, Institute of Physics (IOP), Bhubaneswar- 751 005 Orissa India
Without-Ovac.pdf
Description: Adobe PDF document
scf-dipole.in
Description: Binary data
With-O-Vacancy.pdf
Description: Adobe PDF document
scf-dipole-with-O-Vac.in
Description: Binary data
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
