[Wien] Effective madd

[Luis Ogando]

Hi Fatima,

   The effective mass approximation works near the band extrema (maxima and
minima). You have to choose some points around them and fit the parabola.
Try different number of points (distances from the maximum or minimum) and
check the consistency of the calculated effective mass.
   Some times, it is hard to get this consistency. Experimental values may
help (if they exist).
   All the best,
                        Luis


2017-05-03 7:37 GMT-03:00 fatima DFT <fatimadft5 at gmail.com>:

> Dear Wien2k Users,
> From the band structure attached in below link I can calculate the
> electron effective mass using parabola fitting but I do not know how to
> calculate the hole effective mass as the shape of the VBM is not parabolic.
> I wonder if someone from the mailing list could help me.
>
> https://sites.google.com/site/dftfatima5/letter/mailing-
> list-queries/pbe_R.bands.agr?attredirects=0&d=1
>
> Warm Regards
> Fatima
>
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