We carry out first-principles calculations for Sr2RuO4/Sr3Ru2O7 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 Sr2RuO4 and Sr3Ru2O7 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.
Structural and electronic properties of Sr2RuO4/Sr3Ru2O7 heterostructures
AUTIERI, CARMINE;CUOCO, Mario;NOCE, Canio
2014-01-01
Abstract
We carry out first-principles calculations for Sr2RuO4/Sr3Ru2O7 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 Sr2RuO4 and Sr3Ru2O7 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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
