Fig. 2: Anharmonic phonon renormalization and dual-channel thermal transport in AgTl2I3.
From: Strong crystalline thermal insulation induced by extended antibonding states
a Phonon dispersions of AgTl2I3 at 300 K calculated using the SCPH method. The harmonic phonon dispersions at 0 K (black dotted lines) calculated by the small displacement method (SDM) are plotted for comparison. b Phonon linewidths (including three- and four-phonon scatterings) of AgTl2I3 at 300 K calculated using perturbation theory (PT) and phonon frequencies obtained via SDM and SCPH schemes. The solid line represents the phonon linewidth equal to the corresponding phonon frequency. The dashed line represents the Wigner limit defined as the average interband spacing58. c Average lattice thermal conductivity of AgTl2I3 calculated using the unified thermal transport theory with different sets of phonon properties, alongside the results obtained from homogeneous nonequilibrium molecular dynamics (HNEMD) simulations. Our experimental thermal conductivity data are also shown for comparison.
