Success and breakdown of the T-matrix approximation for phonon-disorder scattering

Abstract

We examine the validity of the widely used T-matrix approximation for treating phonon-disorder scattering by implementing an unfolding algorithm that allows simulation of disorder up to tens of millions of atoms. The T-matrix approximation breaks down for low-energy flexure phonons that play an important role in thermal transport in two-dimensional materials. Furthermore, insights are developed into the success of the T-matrix approximation in describing maximally mass disordered systems. To achieve this, the phonon unfolding formalism is generalized to describe mass disorder and strongly nonperturbative features of the spectrum are connected to the Boltzmann quasiparticle picture.

References in corpus (15)

• The Kernel Polynomial Method
• The hiphive package for the extraction of high-order force constants by machine learning
• The role of lighter and heavier embedded nanoparticles on the thermal conductivity of SiGe alloys
• Critical delocalization of chiral zero energy modes in graphene
• Recovering hidden Bloch character: Unfolding Electrons, Phonons, and Slabs
• The role of grain boundary scattering in reducing the thermal conductivity of polycrystalline XNiSn (X = Hf, Zr, Ti) half-Heusler alloys
• Mode-decomposition based on crystallographic symmetry in the band-unfolding method
• Phonons in random alloys: the itinerant coherent-potential approximation
• Design of crystal-like aperiodic solids with selective disorder--phonon coupling
• First-principles quantitative prediction of the lattice thermal conductivity in random semiconductor alloys: the role of force-constant disorder
• Unfolding the complexity of quasi-particle physics in disordered materials
• Phonon broadening from supercell lattice dynamics: random and correlated disorder
• Brillouin zone unfolding method for effective phonon spectra
• Dramatic effects of vacancies on phonon lifetime and thermal conductivity in graphene
• Localization of phonons in mass disordered alloys - A typical medium dynamical cluster approach

Cited by in corpus (4)

• Breaking Rayleigh's law with spatially correlated disorder to control phonon transport
• Perturbation theory and thermal transport in mass-disordered alloys: Insights from Green's function methods
• Beyond the Tamura model of phonon-isotope scattering
• Simulating Spin Waves in Entropy Stabilized Oxides