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

[mohnish pandey]

Dear Hongsheng,
 All the four bonds in ZnO wurtzite are equivalent. So to calculate the
binding energy you have to use the below formula :
E_{binding-ZnO}=E{calculated-ZnO-wurtzite}-E_{Zn_{crystal-total}}-E_{E(1/2*O2}}.
 Remember that you have to do spin-polarised calculation for O2 otherwise it
will give wrong answer. Binding energy definition is same as above. And
cohesive energy is the difference in energy between the energy of crystal
and corresponding species in isolated phases. Below are the some references.
http://arxiv.org/ftp/cond-mat/papers/0610/0610002.pdf
<http://arxiv.org/ftp/cond-mat/papers/0610/0610002.pdf>
http://prb.aps.org/pdf/PRB/v70/i5/e054104

On Fri, May 27, 2011 at 12:19 PM, 红生 赵 <zhaohscas at yahoo.com.cn> wrote:

> 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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>


-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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