[Wien] how to see exact values of refractive index, extinction coefficient, optical conductivity, Reflectivity and absorbtivity ?

[Rocquefelte]

Could you clarify your question? For the moment it appears difficult to 
answer.
I can simply mention that these data are in the following files:

- case.epsilon
- case.refraction
- case.reflectivity
...

Now, if your request is to have a method allowing to obtain the EXACT 
values ...
Then it is another problem, because you should know that DFT is a ground 
state properties theory.
We can estimate these "excited states" quantities from DFT using some 
tricks (scissors operator ...), or by applying corrections to the 
functional (hybrid functionals, LDA+U ...).
However, it will remain an estimation, which will be more or less 
accurate. Only the comparison with experimental data (from ellipsometry, 
EELS, ...) will allow to say if the modelling of the optical properties 
is accurate for a given compound.

Best Regards

Xavier



On 04/21/2012 05:06 AM, qwef fwefwe wrote:
> Dear All Respected users
>
> kindly guide me how to see exact values of refractive index, 
> extinction coefficient,optical conductivity,Reflectivity and 
> absorbtivity ?
>
> Thank you all
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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