[Pw_forum] work function of Metal transition metal oxide.
giovanni.cantele at spin.cnr.it
Mon May 18 10:16:50 CEST 2015
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?
> 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
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Giovanni Cantele, PhD
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
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Web page: http://people.na.infn.it/~cantele
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