[Wannier] Computing Figure of merit: Reg

Giovanni Pizzi 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:

Respected Experts/Friends,
                       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
                  With Regards,
Research Scholar,
Madurai Kamaraj University,

Giovanni Pizzi
Post-doctoral Research Scientist
Room MED2 1326
Station 9
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124

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