Your understanding is correct. The BoltzTraP code solves an
approximation of the electronic Boltzmann transport equation that
outputs electronic thermal conductivity per relaxation time (ke/τ).
On the other hand, the phonon Boltzmann transport equation for example
has to be solved to get the lattice thermal conductivity (kl). almaBTE
is a code for VASP [1] and phono3py is a code for Quantum Espresso (QE)
[2]. Unfortunately, I have yet to find one that supports WIEN2k.
If you're referring to the unsupported user contributed
add_boltz2_to_w2web that hasn't been maintained to work with the latest
bug fixed [3] WIEN2k version, then that add_boltz2_to_w2web package did
output an incorrect ZT value assuming kl =0 in its calculation.
For example, the LaFe3CoSb12 experimental zT value at 300 K is 0.14 in
Table I of the paper titled "Seebeck Coefficient and the Thermoelectric
Figure of Merit in Semiconductors and Conducting Polymers" by B. F.
Howell et al at [4].
If kl is ignored, ZT is computed as 0.54 which is far from the
experimental value of 0.14.
ZT ≈ σS^2T/ke = {6.3860e+04 1/(ohm*m)}*{1.0090e-04 V/K}^2*{300 K}/{0.36
W/(K*m)} = 0.54
On the other hand, when kl is included, the computed value of 0.12 is
close to the experimental value of 0.14.
ZT ≈ σS^2T/(ke + kl) = {6.3860e+04 1/(ohm*m)}*{1.0090e-04 V/K}^2*{300
K}/{0.36 W/(K*m) + 1.26 W/(K*m) } = 0.12
[1] https://almabte.bitbucket.io/
[2] https://phonopy.github.io/phono3py/
[3] http://www.wien2k.at/reg_user/updates/
[4] Accession Number ADA327846 at: https://ntrl.ntis.gov/NTRL/
Kind Regards,
Gavin
WIEN2k user
On 2/15/2024 2:14 AM, Bara abujafar via Wien wrote:
I would like to inquire about the BoltzTraP code implemented in the
WIEN2k package. I am uncertain whether it neglects lattice thermal
conductivity, as there are conflicting claims suggesting that
BoltzTrap may only focus on electronic thermal conductivity. Your
feedback on this matter would be greatly appreciated.
With best regards
Mohammed Abu-Jafar
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