[Wien] KP in mstar output files

Majid Yazdani yk.majid at gmail.com
Wed Dec 2 10:58:26 CET 2020


Dear Wien2k authors and users
I try to calculate the effective mass tensor using the mstar code [Comp.
Phys. Commun. 107648 (2020) <https://doi.org/10.1016/j.cpc.2020.107648> ]
I downloaded and installed this code using the [
https://github.com/rubel75/mstar] successfully.
I also performed the GaAs calculations which is explained in the Comp.
Phys. Commun. 107648 (2020) <https://doi.org/10.1016/j.cpc.2020.107648>
paper as an example. The results of this code are grouped by k-point index
(KP) and then by the band index. Based on the band
structure calculations the VBM and CBM of GaAs structure are at the Gamma
point. It is noted in the paper that the KP of the Gamma point is 13 and
this KP should be considered.
I have two questions:
1) How is the number of a kpoint index (for example gamma or L) determined?
2) Which k-point index should be considered for calculating the electron
and hole effective masses?
Thanks,
Majid Yazdani-Kachoei


-- 
Majid Yazdani-Kachoei,
Graduate Ph.D. student of Physics
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
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