Integration and conservation conditions in thermal conductivity calculations

A variety of advanced software packages for calculating phonon thermal transport from Peierls-Boltzmann and density functional theory methods are now openly available. This has led to a proliferation of materials thermal conductivity studies from fully first principles methods. Here I will discuss some of the nuances behind thermal conductivity calculations as relating to varying methods of integration and coupling with energy and momentum conserving delta functions. These concepts are examined with regards to examining vibrational properties and transport in different 2D and bulk materials.

L.L. acknowledges support from the U. S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division.