[Pw_forum] How to obtain the binding energy ( in the unit of eV/Zn-O pair ) for Wurtsite ZnO?
zhaohscas at yahoo.com.cn
Sun May 29 01:03:11 CEST 2011
On 05/28/2011 02:44 AM, mohnish pandey wrote:
> Dear Hongsheng,
> All the four bonds in ZnO wurtzite are equivalent.
But the four bonds have different bond lengths: the bond length parallel
to c axis is different from that of the other two bonds. Why can you
say are equivalent?
> So to calculate the binding energy you have to use the below formula :
> Remember that you have to do spin-polarised calculation for O2
> otherwise it will give wrong answer.
I've learned that this is due to O atom's open-shell configuration. Than
what is the initial spin should I use for O2?
Furthermore, for ZnO wurtzite, should I do spin-polarised calculation or
> 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.
Do you mean, for the calculation of cohesive energy, I should use the
big box model, then put one Zn in the big box, and O atom in another box
to obtain the total energy of each isolated phases?
Hongsheng Zhao<zhaohscas at yahoo.com.cn>
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
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