[Wien] Effective mass calculations

[Vladimir Timochevski]

Bonjour, Florent!

I faced this problem once for GaAsN alloys. At that time I did it in a 
very fast and simple way - just calculated band energies in certain 
directions  and approximated them near Gamma by a polynomial 
decomposition (with Mathematica). Chebyshev polinomials are excellent 
for this approximation. After that you can calculate effective masses 
analytically ...
The results appeared to be quite nice. You can see in PRB  *70, *035315 
(2004).
Or, you can use a more sophisticated technique, as proposed before ...

Amicalement,
Vladimir.

Florent Boucher wrote:
> Dear Wien users,
> I would like know if some of you already did effective mass calculations 
> (for both the top of HOMO and bottow of LUMO) using the band energies 
> that come out from the WIEN2k code.
> If yes, could you please give me some details how to proceed.
> Best regards
> Florent
>
>