PNNL

Abstract

Developing approaches to effectively induce and control the magnetic states is critical to the use of magnetic nanostructures in quantum information devices but is still challenging. Here we have demonstrated, by employing the density functional theory calculations, an existence of infinite magnetic sheets with structural integrity and magnetic homogeneity. Examination from a series of transition metal dichalcogenides shows that the biaxial tensile strained NbS2 and NbSe2 structures can be magnetized with a ferromagnetic character due to the competitive effects of through-bond interaction and through-space interaction. The estimated Curie temperatures (387 and 542 K under the 10% strain for NbS2 and NbSe2 structures, respectively) suggest that the unique ferromagnetic character can be achieved above room temperature. The self-exchange of population between 4d orbitals of Nb atom that leads to the exchange splitting is the mechanism behind the transition of the spin moment. The induced magnetic moments can be significantly enhanced by the tensile strain, even giving rise to half-metallic character with the strong spin polarization around the Fermi level. Given the recent progress that the desired strain can be achieved on two-dimensional nanostructures, such as graphene and BN layer in a controlled way, we believe that our calculated results are suitable for experimental verification and implementation opening a new path to explore the spintronics in pristine two-dimensional nanostructures.