Electronic structure and magnetic properties of monolayer aluminum nitride with iron adatoms

Low-dimensional materials have garnered significant attention owing to their unique properties induced by quantum confinement effects. Among the promising directions in this field is the investigation of two-dimensional magnetism. In computational materials science, studies of the electronic and magnetic properties of low-dimensional systems via density functional theory (DFT) are essential, as they facilitate a comprehensive understanding of the mechanisms governing magnetic ordering and interrelation between crystal structure and electronic states. Purpose – this study aims to elucidate the physical properties of non-magnetic AlN substrate with adsorbed transition metal atoms of Fe. Specifically, we present a theoretical investigation of the electronic structure and magnetic properties of the AlN-Fe system. To determine the most energetically favorable adsorbate configurations on the substrate surface, total energies of systems were calculated and the electronic density of states compared across various configurations. Additionally, the impact of the Hubbard correction on the electronic structure, specifically concerning the strongly correlated d-electrons of iron, was rigorously investigated. Our results reveal that the most energetically favorable configuration for an iron atom adsorbed on the surface of monolayer aluminum nitride is achieved at the Bridge position when the Hubbard correction is applied, in contrast to the N-top preference observed without this correction. Notably, the Bridge configuration exhibits a maximum total magnetic moment of the unit cell (14.091 μB), with the Hubbard correction significantly enhancing the magnetic moment of the iron d-orbitals from 2.976 μB to 3.445 μB. These findings establish a clear correlation between the energetically optimal adatom configurations and their magnetic properties, thereby offering a pathway to optimize material characteristics for incorporation into innovative spintronic and microelectronic devices.