Electronic Properties of Antiperovskite Materials from State-of-the-Art Density Functional Theory

Table 3

Experimental and theoretical band gap values (in eV) of antiperovskite materials.

Material	Experimental band gap	LDA	GGA	EVGGA	mBJ
SbNCa3	Semiconductor [1]	0.13 [31], 0.4 [39],	0.33 [31], 0.42 [39],	0.65 [31], 0.84 [39],	1.1 [39],
BiNCa3	Semiconductor [1]	0.1 [36], 0.28 [37], 0.11 [31], 0.38 [39],	0.08 [31], 0.4 [39],	0.36 [31], 0.8 [39],	1.09 [39],
AsNCa3	Insulator [1]	0.87 [37]
PNCa3	Insulator [1]	1.1 [37]
AsNMg3	Semiconductor [40]		1.332 [17, 41],; 1.455 [42],		2.41 [44],
SbNMg3	Semiconductor [40]		0.623 [41], 0.866 [16],; 0.726 [17],		1.48 [44],
PNMg3					2.6 [44],
BiNMg3					1.42 [44],
SbNSr3	Semiconductor; 1.15 [46]		0.31 [47]	0.55 [32]
BiNSr3	Semiconductor; 0.89 [46]		0.26 [47]	0.36 [32]
AsNSr3			0.49 [47]	0.84 [32]
SbNBa3	Semiconductor [46]		0.529 [48], metallic [50]
BiNBa3	Semiconductor [46]		0.529 [48], metallic [50]