[QE-users] High Entropy structures

[dv009200 at fh-muenster.de]

I think you can start with PbTe (or PbSe, SnSe, SnTe) if the space group
is the same. Then you can use the VCA (virtual crystal approximation, I
think the binary is called virtual.x or something like this) to genereta
"mixed" pseudopotentials of Pb-Sn and Se-Te with the ratio you want to
investigate. From here on its the same procedure like for any other
material where you want to calculate the band gap and band structure.

Best regards

Dominik


> Dear users and experts,
> I am trying to calculate the band gap and plot the band structure of the
> Pb-Sn-Se-Te high entropy alloy, which has been observed to have an Fm-3m
> space group symmetry with atoms Pb and Sn occupying the same sites and Se
> and Te occupying the same sites (Zhao et al, 2015:
> https://doi.org/10.1080/21663831.2016.1244116 ).
>
> Kindly guide me as to how to define this structure in QE.
>
> Thanks and Regards,
> *Sriram A*
> B.Tech Metallurgical and Materials Engineering,
> National Institute of Technology Tiruchirappalli
> Tiruchirappalli 620015
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