Ab initio study on electronic structure and magnetism of AlN and InSe monolayer

Abstract

Based on the first-principle calculations, the magnetism and electronic structures of AlN and InSe monolayers have been investigated. Calculation results show that the system exhibits spin-polarization when the AlN monolayer contains aluminum vacancy (VAl) or nitrogen vacancy (VN), generating magnetic moments of 3.0 μВ and 1.0 μВ, respectively. The formation energy study indicates that VN defects are more likely to be formed than VAl defects. Besides, the 3d transition metal atoms Cr, Mn, Fe, Co, and Ni doped the AlN monolayer, which generated magnetic moments in the order of the atoms 3.0 μВ, 4.0 μВ, 5.0 μВ, 4.0 μВ, and 3.0 μВ, respectively. Mn–Mn is dominated by ferromagnetic coupling at distant distances. Research results express that the InSe film produced a magnetic moment of 1 μВ when the material contained In vacancies (VIn). The magnetism of the film does not change by applying strain.