[Wannier] Random alloy / Finite doping

Sotiris Fragkos sot.fragkos at gmail.com
Fri Oct 4 12:55:59 CEST 2019


Dear Wannier90 users,

I would like to ask you if it is possible to perform band structure
calculations for random alloys with Wannier90.
I read in a paper (nature.com/articles/ncomms13643) that they calculated
the band structure of MoxW1−xTe2 by "a linear interpolation of
tight-binding model matrix elements of WTe2 and MoTe2" using Wannier90.
Do you know how can I achieve this? If is not possible to do this with w90,
do you know any other way to calculate band structures for random alloys
(I'm a VASP user)?
I want to avoid the supercell method since it's computationally impossible
for us to perform.

Best regards,
Sotirios Fragkos, NCSR "Demokritos", Athens Greece.
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