[Wannier] Computing Figure of merit: Reg
giovanni.pizzi at epfl.ch
Sun Nov 29 17:28:16 CET 2015
On 29 Nov 2015, at 03:09, Suresh A <suresh2007pgp19 at gmail.com<mailto:suresh2007pgp19 at gmail.com>> wrote:
I am new one to wannier90. I have installed and ran transport examples for silicon and for CoSb3 to reproduce results successfully.In research papers they includes figure of merit (ZT) and electrical conductivity, Seebeck coefficients and thermal conductivity as a function of carrier concentrations. My question is
1) How to calculate figure of merit from Boltzwann? I am asking this because the code produce electrical conductivity, Seebeck coefficients, and Thermal conductivity as a function of chemical potential.
As already pointed out, you need to calculate the lattice contribution to the thermal conductivity with some other code if you want to have realistic estimate of ZT.
2) How to calculate electrical conductivity, Seebeck coefficients as a function of carrier concentration.
You need to use the values as a function of the chemical potential, and use the Density of States (also output [optionally] by BoltzWann, see the user guide) to relate the chemical potential with the doping and temperature you want to consider.
The procedure is described at the end of the BoltzWann paper (Comp. Phys. Comm., 2014, 185, 422-429), see end of page 428 - beginning of 429.
If one has to do seperate calculation to compute figure of merit and tranport coefficients as a function of carrier concentration from obtained results then I request your help to know these calculations.I am eagerly waiting for the valuable reply. Thanks in advance
Madurai Kamaraj University,
Post-doctoral Research Scientist
EPFL STI PRN-MARVEL
Room MED2 1326
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124
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