I'm working on a mono-layer compound I'm focused on electron phonon calculations and i want to calculate thermal properties such us thermal conductivity and electron phonon factor G i want to know how i can proceed
as far as I can imagine you ant to calculate more semi conductors because the phonons in metals are (more or less) unsignificant for thermal transport.
I would suggest to have a look at (theory) the book of J.M. Ziman: "Elektrons and Phonons", (application) D.M. Rewe: "Thermoelectrics Handbook" -- just for the fun of it I like to cite C. Herring "Transport Properties of a Many-Vally Semiconductor"BellSysTechJour, p.237(1955) -- "... And if the crystal is strained any or all of these parameters may change ..." :-)
For the thermal conductivity i want to investigate it because it's directly related to the electron-phonon coupling strength i will not search in the contribution of each phonon mode in the thermal conductivity, and obviously the conductivity change in case when the strain is applied.
i find a code namely alamode wish that can be easy to proceed with :)