We carry out first-principles calculations for ${\mathrm{Sr}}_2$${\mathrm{RuO}}_4/$${\mathrm{Sr}}_3$${\mathrm{Ru}}_2$${\mathrm{O}}_7$ superlattices. We show that such systems develop a significant structural rearrangement within the superlattice, which leads to a modification of the electronic structure close to the Fermi level. Compared with the pure Sr${}_2$RuO${}_4$ and Sr${}_3$Ru${}_2$O${}_7$ phases, we find that the positions of the peaks in the density of states close to the Fermi levels get shifted and renormalized in the spectral weight. Then, by means of the maximally localized Wannier functions approach, we determine the effective tight-binding parameters for Ru bands and used them to discuss the modification of the electronic structure and the collective behavior of superlattice with respect to the bulk phases.

• Received 3 December 2012
• Revised 13 January 2014

DOI:https://doi.org/10.1103/PhysRevB.89.075102