. 2020 Sep 4;11:4430. doi: 10.1038/s41467-020-18121-4

Table 1.

Lattice thermal conductivity (κ_lat, Wm⁻¹ K⁻¹) from BTE with different Φ⁽²⁾ and Bose–Einstein temperatures (T_BE) for thermal occupation factor. κ_lat,i is along direction i while ${\bar{κ}}_{lat}$ is the orientation averaged value.

T_BE	Φ⁽²⁾	κ_lat,a	κ_lat,b	κ_lat,c	${\bar{κ}}_{lat}$	$κ_{\exp}$
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*

*Experimental κ at 848 K.