. 2019 Jul 3;116(30):14829–14834. doi: 10.1073/pnas.1904926116

Table 3.

Calculated properties of Mg_G-3TMN_G-2 materials

Compound	Disorder state	Gap type	E_g, eV	E_g^opt, eV	$m_{e}^{*} / m_{0}$	$m_{h}^{*} / m_{0}$	ε_i/ε₀	ε_e/ε₀
MgTiN₂	Ground state	Indirect	0.91	2.1	1.4	1.4	71.4	8.4
	Moderate-dis	NA	0.92	1.2	1.4	1.4
	Strong-dis	NA	0.81	1.0	1.5	1.5
MgZrN₂	Ground state	Direct forbidden	1.47	2.5	0.6	1.6	31.6	6.9
	Moderate-dis	NA	1.67	2.2	1.1	2.1
	Strong-dis	NA	1.39	1.8	1.3	2.4
MgHfN₂	Ground state	Direct forbidden	1.79	2.9	0.6	1.5	25.6	6.3
	Moderate-dis	NA	1.92	2.6	0.8	2.0
	Strong-dis	NA	1.79	2.4	1.1	2.1
Mg₂NbN₃	Ground state	Indirect	1.84	2.7	0.6	1.9	61.0	7.1
	Moderate-dis	NA	2.14	2.3	1.5	3.6
	Strong-dis	NA	1.66	1.8	1.3	3.7

Electronic bandgap types, electronic bandgaps, optical absorption onsets (E_g^opt, defined as energy when α = 10³ cm⁻¹), DOS effective masses, and dielectric constants (ε_i = ionic, ε_e = electronic). In disordered materials, the gap is not well defined (NA, not applicable).