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Abstract

In this work, we report on an ab-initio computational study of the electronic and magnetic properties of transition metal adatoms on a monolayer of NbSe2. We demonstrate that Cr, Mn, Fe and Co prefer all to sit above the Nb atom, where the d states experience a substantial hybridization. The inter-atomic exchange coupling is shown to have an oscillatory nature accompanied by an exponential decay, in accordance with what theory predicts for a damped Ruderman-Kittel-Kasuya-Yosida interaction. Our results indicate that the qualitative features of the magnetic coupling for the four investigated adatoms can be connected to the fine details of their Fermi surface. In particular, the oscillations of the exchange in Fe and Co are found to be related to a single nesting vector, connecting large electrons and hole pockets. Most interestingly, this behavior is found to be unaffected by changes induced on the height of the impurity, which makes the magnetism robust to external perturbations. Considering that NbSe2 is a superconductor down to a single layer, our research might open the path for further research into the interplay between magnetic and superconducting characteristics, which could lead to novel superconductivity engineering.