Electronic Structure Magnetic Properties and Optical Properties of Co-doped AlN from First Principles

Abstract

The electronic structure, magnetic properties, and optical properties of Co-doped AlN are investigated based upon the Perdew—Burke—Ernzerhof form of generalized gradient approximation within the density functional theory. The band gaps narrowing of Al1−xCoxN are found with the increase of Co concentrations. The analyses of the band structures and density of states show that Al1−xCoxN alloys exhibit a half-metallic character. Moreover, we have succeeded in demonstrating that Co doped AlN system in x = 0.125 is always antiferromagnetic, which is in good agreement with the experimental results. Besides, it is shown that the insertion of Co atom leads to redshift of the optical absorption edge. Finally, the optical constants of pure AlN and Al1−xCoxN alloy, such as loss function, refractive index and reflectivity, are discussed.