I. Korniienko, P. Nieves, J. Sebesta, R. Iglesias, D. Legut
Development of a magnetic interatomic potential for cubic antiferromagnets: the case of NiO

Table 3: Parameters of NiO with SD-MD and parameters measured experimentally or calculated in other sources.

Parameters 	SD-MD 1 	SD-MD 2 	Calc.(present work) 
a^NM_0 (Å) 	4.18633 	4.24038	
a^AFM_0 (Å) 	4.18769 	4.23837 	4.22
a^PM_0 (Å) 	4.18978 	4.24029
J^↑↓_2 (meV) 	-22.5 	-22.5
J^↑↑_1 , J↑↓_1 (meV) 	0 	0
ω_s 	-0.00149 	-0.00136
C_11 (GPa) 	287 	320 	340
C_12 (GPa) 	171 	114 	116
C_44 (GPa) 	171 	82 	85
B (GPa) 	209.8 	182.7 	190
b_1 (MPa) 	1.38 	1.36 	1.12
b_2 (MPa) 	1.72 	1.75 	1.87
λ_100 (×10^−4) 	-0.079 	-0.036 	-0.033
λ_111 (×10^−4) 	-0.033 	-0.076 	-0.073
K_1 (kJ/m^3) 	115.42 	115.42 	115.42
∂K_1/(K_1*∂P) (1/GPa) 	0.00826 	0.00816 	0.00862
