Ru doping in iron-based pnictides: The “unfolded” dominant role of structural effects for superconductivity

Abstract

We present an ab initio study of Ru substitution in two different compounds, BaFe2As2 and LaFeAsO, pure and F doped. Despite the many similarities among them, Ru substitution has very different effects on these compounds. By means of an unfolding technique, which allows us to trace back the electronic states into the primitive cell of the pure compounds, we are able to disentangle the effects brought by the local structural deformations and by the impurity potential to the states at the Fermi level. Our results are compared with available experiments and show (i) satisfying agreement of the calculated electronic properties with experiments, confirming the presence of a magnetic order on a short-range scale, and (ii) Fermi surfaces strongly dependent on the internal structural parameters, more than on the impurity potential. These results enter a widely discussed field in the literature and provide a better understanding of the role of Ru in iron pnictides: although isovalent to Fe, the Ru-Fe substitution leads to changes in the band structure at the Fermi level mainly related to local structural modifications.

Source-reported materials — not catalogue approval

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