Relativistic first-principles theory of Yu-Shiba-Rusinov states applied to Mn adatoms and Mn dimers on Nb(110)
Bendegúz Nyári, András Lászlóffy, L. Szunyogh, Gábor Csire, Kyungwha Park, B. Újfalussy
Abstract
The authors introduce a first-principles material-specific description of Yu-Shiba-Rusinov (YSR) states where relativity, superconductivity, magnetism, and the entire host electronic structure are treated on the same footing. They achieve this by solving the fully relativistic Bogoliubov--de Gennes equations via band-theoretical methods for the entire host-embedded impurity system. The method is used to make a direct comparison with the most recent experiments. Furthermore, one immediately gains a deeper insight into the formation of the YSR states by artificially manipulating the exchange field of the impurity, the spin-orbit coupling, and the induced moments. Comparison with experiments is extended to magnetic dimers, where the authorsdiscuss the hybridization of the YSR states in the ferromagnetic and antiferromagnetic configurations. The importance of such first-principles calculations for the interpretation of future experiments on similar or longer chains and on other nanostructures with a zero-bias peak has been elucidated.