The effect of nitrogen doping on the magnetic properties of (ZnO)n clusters (n = 1-16) was investigated using spin polarized density functional theory. The total energy calculations suggested that N was more stable at the O site than at the Zn site in (ZnO)n clusters and induces a magnetic moment of 1μB/N atom. The N-Zn-N configuration was more stable than isolated N for 3D structures. The N dopants do not show any tendency for clustering. The binding energy was found to decrease with the increase in the number of N dopants. The magnetic moment increases gradually with the increase in the number of atoms with 1μB/N atom for n ≤ 4 and less than 1μB/N for n > 4. The local magnetic moment was mainly localized at the N site with a small magnetic moment induced at the O site. The presence of a Zn vacancy (VZn) induced an additional magnetic moment of 2μB on the nearest O atoms. The N dopant prefers to form a N-VZn pair. The combination of N and VZn in 3D structures leads to a total magnetic moment of 3μB. The Mulliken charge transfers from Zn to N and O in all N doped (ZnO)n clusters. The calculated results were consistent with existing experimental and theoretical results.

The Role of N Dopant in Inducing Ferromagnetism in (ZnO)n Clusters (n = 1-16). Kapila, N., Jindal, V.K., Sharma, H.: Journal of Physics - Condensed Matter, 2011, 23[44], 446006