Magnetic properties in semifluorinated GaN sheet from first principles calculations

Based on first‐principles spin‐polarized density functional theory calculations, the relative stability, electronic structures, and magnetic properties of semi‐fluorinated gallium nitride (GaN) sheets are investigated. The most stable conformation exhibits ferromagnetic (FM) ground state with a magnetic moment of about 1.0 µ B per fluorine. The half‐metallic ferromagnetism is mainly attributed to the charge transfers from N to F atoms. Fluorination leads to unpaired spins in N‐2p z states and unsaturated F‐2p orbitals. The hole‐mediated double exchange is responsible for the ferromagnetism in GaN sheets. In addition, GaN nanoribbons (GaNNRs) fluorinated only Ga edges are FM. This opens a route toward metal‐free magnetic materials which have a huge possibility of making spintronic devices and nanomagnets.