Table 1 Lattice thermal conductivity (κlat, Wm−1 K−1) from BTE with different Φ(2) and Bose–Einstein temperatures (TBE) for thermal occupation factor. κlat,i is along direction i while \({\bar{\kappa }}_{{\rm{lat}}}\) is the orientation averaged value.
From: Extended anharmonic collapse of phonon dispersions in SnS and SnSe
TBE | Φ(2) | κlat,a | κlat,b | κlat,c | \({\bar{\kappa }}_{{\rm{lat}}}\) | \({\kappa }_{\exp }\) |
|---|---|---|---|---|---|---|
300 K | DFT | 1.54 | 3.35 | 1.85 | 2.25 | 2.42 |
300 K | QHA-DFT | 0.59 | 1.80 | 1.52 | 1.30 | – |
300 K | AIMD 600 K | 1.15 | 1.58 | 1.37 | 1.37 | 0.84* |
846 K | AIMD 600 K | 0.41 | 0.56 | 0.49 | 0.49 | 0.84* |
