First-principles study on the electronic structures and magnetic properties of InN monolayer doped with Cr, Fe, and Ni

Abstract

Abstract The electronic structures and magnetic features of 3d transition metals (TM) Cr-, Fe-, Ni-doped InN monolayers are studied by using density functional calculations. The results show that doping these transition metals into InN monolayer can generate magnetic moments, which are primarily distributed in the 3d atoms and their neighboring N atoms. The Cr- and Fe-doped InN monolayers are magnetic semiconductors, while the Ni-doped InN monolayer shows a half-metallic characteristic. The ferromagnetic (FM) and antiferromagnetic (AFM) couplings of Cr-, Fe-, and Ni-doped InN monolayers are also investigated. It is found that the Cr-doped InN monolayer may exhibit the room-temperature ferromagnetism. Finally, under the biaxial tensile strains, for these magnetically doped InN monolayers, semiconductor-metal phenomenon can be observed.