[Pw_forum] How to obtain the binding energy ( in the unit of eV/Zn-O pair ) for Wurtsite ZnO?

[红生 赵]

Hi all,

I want to obtain the binding energy ( in the unit of eV/Zn-O pair ) for Wurtsite ZnO.  Considering that there are two different length of Zn-O bond, I cann't figure out how to calculate the binding energy in the unit ev/ZnO.  Any hints on this issue?

Regards.
Hongsheng.


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