[QE-users] on VCA for use in d3q calculation

[kenneth senados]

Dear Sir Lorenzo,

Thank you.

So basically, the correct way to tackle my problem is

1. Do VCA for example in GaAs_(0.9)Sb_(0.1).
2. Proceed with pw.x, ph.x and d3q x calculation
3. Consider mass disorder in As and Sb in input.TK by setting
isotopic_disorder=.true.

This is now correct right?

Thanks,

Ken

On Wed, Mar 9, 2022, 4:44 AM Lorenzo Paulatto <paulatz at gmail.com> wrote:

> Hello Kenneth,
> a very important factor in the thermal conductivity of such a compound
> would be the mass disorder of the B and C phase. This effect is not
> included in the simple calculation that you are doing.
> The simple possible way to tackle this problem, and one that is actually
> implemented in the d3q codes, is to consider B and C as if they where two
> different isotopes.
>
> In the input.TK file you set
> isotopic_disorder = .true.
>
> and then after the namelist you specify the "isotopes" by hand:
> ISOTOPES
> A natural
> B isotopes 2
>   mass_of_B (1-x)
>   mass_of_C    x
>
> For example, let's say your material is GaAs_(0.9)Sb_(0.1)
> ISOTOPES
>  Ga natural
>  As isotopes 2
>     74.922  0.9
>     121.76  0.1
> Masses are in Dalton units (mass of C^12 = 12)
>
>
>
>
> --
> Lorenzo Paulatto - Paris
> On Mar 8 2022, at 5:49 pm, kenneth senados <kenneth.senados at ustp.edu.ph>
> wrote:
>
> Dear qe and d3q experts,
>
> I have a clarification with the d3q for thermal conductivity.
>
> Supposed I have a system i.e., A2B1-xCx where A,B and C are atoms of a
> material and I did a VCA for this atom for x=0.2.
>
> I then do a pw.x, then a ph.x then a d3q.x calculation to get the thermal
> k. Is it correct that the calculated k is for the A2B0.8C0.2?
>
> What about if I include the isotope scattering? Do I specify also below
>
> B isotopes 2
>    Mass(B) 0.8
>    Mass(C) 0.2
>
> or is the input above not necessary?
>
> Thanks,
>
> Ken
>
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