Table 2.

Energy, magnetic coupling, bond length, and magnetic moments of Ni-doped ZB ZnO.

Composition	Coupling	Energy (eV)	Ni–O (Å)	Zn–O (Å)	Ni1 (μB)	Ni2 (μB)	O (μB)	Population	∆E (eV)
Zn32O32	-	−68072.1	-	2.003	-	-	-	0.35	-
Configuration I	AFM	−68055.4	2.045	2.060	0.77	−0.77	0.05	0.40	0.5
Configuration I	FM	−68055.9	2.053	2.061	0.79	0.79	0.11	0.41
Configuration II	AFM	−68055.3	2.064	2.065	0.81	−0.81	0.07	0.38	0.2
Configuration II	FM	−68055.5	2.064	2.065	0.79	0.80	0.07	0.37