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Naji, M. |
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Motta, Antonella |
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Aletan, Dirar |
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Mohamed, Tarek |
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Ertürk, Emre |
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Taccardi, Nicola |
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Kononenko, Denys |
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Petrov, R. H. | Madrid |
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Alshaaer, Mazen | Brussels |
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Bih, L. |
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Casati, R. |
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Muller, Hermance |
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Kočí, Jan | Prague |
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Šuljagić, Marija |
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Kalteremidou, Kalliopi-Artemi | Brussels |
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Azam, Siraj |
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Ospanova, Alyiya |
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Blanpain, Bart |
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Ali, M. A. |
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Popa, V. |
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Rančić, M. |
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Ollier, Nadège |
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Azevedo, Nuno Monteiro |
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Landes, Michael |
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Rignanese, Gian-Marco |
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Profeta, G.
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (11/11 displayed)
- 2022Clarifying the apparent flattening of the graphene band near the van Hove singularitycitations
- 2020Massive and massless charge carriers in an epitaxially strained alkali metal quantum well on graphenecitations
- 2018Direct observation of a surface resonance state and surface band inversion control in black phosphoruscitations
- 2018Boron-doped graphene nanoribbons: Electronic structure and raman fingerprintcitations
- 2017Ru doping in iron-based pnictidescitations
- 2017Weakly-correlated nature of ferromagnetism in nonsymmorphic CrO(_2) revealed by bulk-sensitive soft-X-ray ARPEScitations
- 2016First-principles and angle-resolved photoemission study of lithium doped metallic black phosphorous
- 2016Environmental control of electron-phonon coupling in barium doped graphenecitations
- 2015Atomically precise semiconductor-graphene and hBN interfaces by Ge intercalationcitations
- 2007Triangular Mott-Hubbard insulator phases of Sn/Si(111) and Sn/Ge(111) surfacescitations
- 2003Correlation between local oxygen disorder and electronic properties in superconducting RESr2Cu3O6+x (RE=Y, Yb)citations
Places of action
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article
Ru doping in iron-based pnictides
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.