[Wien] combined effective mass

[Gavin Abo]

Sorry, I currently don't know, but wondering if you are perhaps working 
with equation 11 in [1] or equation A-21 in [2] containing mHH*, mLH*, 
and mSO*?

[1] https://doi.org/10.1038/s41598-025-91800-8
[2] 
https://scispace.com/pdf/the-theoretical-and-experimental-study-of-the-temperature-26z6ivmbco.pdf 


Kind Regards,

Gavin
WIEN2k user

On 9/11/2026 1:24 AM, uchit chaudhary wrote:
> Dear Experts,
>
> I am using the WIEN2k *mstar* code with spin–orbit coupling (SOC) to 
> calculate the effective masses at the valence-band maximum (VBM) and 
> conduction-band minimum (CBM).
>
> For my FCC cubic material, the *VBM is located at Gamma*, while the 
> *CBM is located at X*. From the |minv_c-up.dat| output, I obtained the 
> following effective masses.
>
> For the *VBM at Gamma (k-point 47)*, I identified three pairs of bands 
> corresponding approximately to the heavy-hole (HH), light-hole (LH), 
> and split-off (SO) bands:
>
>   * Bands 48–47: 1/0.4831 = 2.0699 m0 — HH
>   * Bands 46–45: 1/4.875 = 0.2051 m0 — LH
>   * Bands 44–43: 1/1.716 = 0.5827 m0 — SO
>
> For the *CBM at X (k-point 101)*, I obtained:
>
>   * Bands 50–49: 1/1.309 = 0.7639 m0
>
> My main question is how I should calculate the *combined 
> density-of-states (DOS) effective mass* for the VBM and CBM in this 
> situation.
>
> In particular, I am unsure how the SOC-related band pairs should be 
> counted. Since the SOC calculation produces two bands with very 
> similar/equal effective masses, should these be treated as a spin 
> degeneracy of 2, or should each HH, LH, and SO effective mass be 
> counted only once when calculating the combined DOS effective mass?
>
>  Based on my values above, what would be the correct combined DOS 
> effective mass for the VBM and CBM?
>
> I would greatly appreciate your guidance on the correct procedure.
>
> Thank you for your help.
>
> Thank you for your guidance.
>
> Best regards,
> wien2k user
>
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