A comparative study on magnetism in Zn-doped AlN and GaN from first-principles

Abstract

First-principles calculations have been used to comparatively investigate electronic and magnetic properties of Zn-doped AlN and GaN. A total magnetic moment of 1.0 μB induced by Zn is found in AlN, but not in GaN. Analyses show that the origin of spontaneous polarization not only depend on the localized atomic orbitals of N and sufficient hole concentration, but also the relative intensity of the covalency of matrix. The relatively stronger covalent character of GaN with respect to AlN impedes forming local magnetic moment in GaN matrix. Our study offers a fresh sight of spontaneous spin polarization in d0 magnetism. The much stronger ferromagnetic coupling in c-plane of AlN means that it is feasible to realize long-range ferromagnetic order via monolayer delta-doping. This can apply to other wide band-gap semiconductors in wurtzite structure.