Ferromagnetic, antiferromagnetic, and Peierls distortion states in IVA-VA nanoribbons

Based on first-principles density-functional theory calculations, we have systematically investigated the electronic and magnetic properties of zigzag IVA-VA nanoribbons (ZIV-VNRs). We find that the ZIV-VNRs can exhibit ferromagnetic semiconducting ground states for CP and CAs while simultaneously exhibiting antiferromagnetic states for SiP and SiAs in their edges. What is more, their spin-polarized energy and magnetic moment are quite large in such special systems. Further, we find that a Peierls-like distortion semiconducting state could also take place when the bonding of the edge state is weaker enough as the atom number increases. The physical origin is the competition between charge, spin, and lattice degrees of freedom in different localization characteristics of ZIV-VNR edge states' p orbitals. Our work provides a route for potential functionalities of spintronics devices at the nanoscale. Published under license by AIP Publishing.