[Pw_forum] work function of Metal transition metal oxide.

Bipul Rakshit bipulrr at gmail.com
Sun May 17 11:50:17 CEST 2015

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
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

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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