Lattice thermal conductivity decomposition: Peierls vs non-Peierls contributions

Abstract

The Green–Kubo lattice thermal conductivity computed using the full classical heat current of a crystalline solid is compared with the results obtained from the quadratic component of the heat current and from the commonly used Peierls heat current. In addition, thermal conductivity within the relaxation time approximation is evaluated. Three crystalline systems are investigated: solid argon, a model of solid argon with alternating masses, and α-quartz. For all materials considered, the thermal conductivities calculated using the quadratic and Peierls heat currents differ only slightly. In the case of α-quartz, the optical phonon contribution to the thermal conductivity is found to exceed that of the acoustic modes. The relaxation time approximation systematically underestimates the thermal conductivity in all three systems.