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
