[QE-users] Asking how to use VCA in semiconductor miscible alloy

Tuoc Vu N. (HUST) tuoc.vungoc at hust.edu.vn
Sat Jun 8 12:57:36 CEST 2019


Dear QE experts,
How can we generate the pseudo-potential (by virtual.x distribution of
Quantum Espresso) to simulate properties of random miscible alloys such as
AlxGa1-xN as the specific system of interest.
The  valence configuration of Alluminium and Gallium is different (with and
without d electron) so I've met a false. How can I solve it.
Further, is is possible that wit QE we could use VCA with the *PBEsol*
exchange-correlation (xc) functional  then (if it is possible? ) use VCA
with the TB09-MGGA xc-functional for bandstructure derived calculation.
Is any references?
Many thanks and regards,
Tuoc Vu
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