Ab initio calculation of magnetic properties of p-block element doped ZnO

Abstract

Recently, extensive calculations based on density functional theory (DFT) have been carried out to understand the origin of magnetism by doping ZnO, as observed experimentally. Theoretically, it has been understood that the main source of the magnetic moment arises from the unpaired 2p electrons at O sites surrounding the Zn vacancy. In the present work, we try to understand the reason for induced magnetic moment in ZnO by replacing O, using different p-block elements. We have studied the effective magnetic moments of the Zn₅₄O₅₃X (X = B, C, N, Al, Si, P, Ga, Ge, As) system in the framework of density functional theory. Our calculations suggest that partial substitution of the oxygen atom by a foreign element can induce magnetism in ZnO, and the amount of induced magnetic moment depends upon the electronegativity and the size of the doping element with respect to the oxygen atom.