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

[Tuoc Vu N. (HUST)]

Dear Prof. S. Baroni,
Thank you very much for your prompt help.
With best regards,
Tuoc Vu

On Sat, Jun 8, 2019 at 9:12 PM Stefano Baroni <baroni at sissa.it> wrote:

> Freeze Ga d electron in the core, as it is done in most pseudo-potentials
> currently in use. No virtual-crystal approximation is applicable to atoms
> that have different occupied shells. This is *NOT* the case for Ga and Al,
> which are amongst the pairs of elements for which the VGA makes the most
> sense. The CVA is conceptually totally agnostic of the XC functional in
> use. If you have reliable PP'S of two isovalent elements, you can mix them
> independently of the XC functional used to construct them. HTH — Stefano
>
> On 8 Jun 2019, at 12:57, Tuoc Vu N. (HUST) <tuoc.vungoc at hust.edu.vn>
> wrote:
>
> 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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>
> —
> Stefano Baroni - Trieste —  http://stefano.baroni.me
>
>
>
>
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