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.
| Original language | English |
|---|---|
| Article number | 094206 |
| Journal | Physical Review B |
| Volume | 102 |
| Issue number | 9 |
| DOIs | |
| State | Published - Sep 1 2020 |
Funding
This research was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. We used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.
| Funders | Funder number |
|---|---|
| CADES | DE-AC05-00OR22725 |
| Data Environment for Science | |
| U.S. Department of Energy | |
| Office of Science | |
| Basic Energy Sciences | |
| Division of Materials Sciences and Engineering |