Table 1.

Energy band edges, E, and spin-orbit splittings, Δ, at Γ, L and X high symmetry points calculated with the GGA-PBE and hybrid-HSE06 functionals.

	GGA-PBE	HSE06	Expt.
EΓ = E(Γ6) − E(Γ8)	−0.93	−0.27	−0.2923, −0.3053
ΔΓ = E(Γ8) − E(Γ7)	0.76	0.89	0.9123
EL = E($L_6^c$) − E(L4,5)	1.45	2.19	2.2553
ΔL = E(L4,5) − E($L_6^v$)	0.54	0.56	0.6253, 0.7554
EX = E($X_6^c$) − E(X7)	4.15	5.02	5.0054
ΔX = E(X7) − E($X_6^v$)	0.19	0.22	0.1–0.254

Experimental results from the literature are shown.