[Wannier] Computing Figure of Merit:Reply

[Suresh A]

Respected Sir,
                    As per your advice I go through the Boltzwann paper to
compute seebeck coefficient. The following is my understanding

Seebeck coefficient = integration of {g(epsilon) x f(epsilon)}

Dos file contains Energy versus Number of states. And in fermi dirac
distribution function we have {epsilon - epsilon(f)}. Where epsilon can be
taken from DOS where it has lots of energy values from valence band to
conduction band  and fermi energy can be taken from pwscf band structure
calculation.Then doing calculation for all energy values in dos and
addition of these values gives  chemical potential at a given temperature.
>From this one can find out seebeck coefficients.
Is my understanding is correct sir?

If it is right finding out electrical conductivity and thermal conductivity
at given temperature can also be findout. So one can findout electronic
part of ZT.

Thanks in advance.



                  With Regards,
A.Suresh,
Research Scholar,
Madurai Kamaraj University,
Madurai.
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