Evidence of the isoelectronic character of F doping in SmFeAsO(1-x)F(x): a first-principles investigation

Abstract

We study the electronic structure of the SmFeAsO(1-x)F(x) alloy by means of first-principle calculations. We find that, contrary to common believe, F-doping does not change the charge balance between electrons and holes free-carriers in SmFeAsO(1-x)F(x). For energies within a narrow energy range across E_F, the effect of F-doping on the band structure dispersion is tiny in both the paramagnetic and stripe antiferromagnetic phase. The charge balance between the conducting FeAs-layer and the SmO(1-x)F(x) charge reservoir layer is not influenced by the compositional change. The additional charge carried by fluorine, with respect to the oxygen, is compensated by a change in the oxidation state of the Sm ion from 3+ to 2+. A comparison with the SmFe(1-x)Co(x)AsO system shows that such charge compensation by the Sm ion is not shared by donors substituting at the Fe site.

J. Phys.: Condens. Matter (2019)

References in corpus (18)

• Superconductivity and Phase Diagram in the Iron-based Arsenic-oxides ReFeAsO1-delta (Re = rare earth metal) without F-Doping
• Fermi surface nesting and the origin of Charge Density Waves in metals
• Is LaO${}_{1-x}$F${}_x$FeAs an electron-phonon superconductor ?
• Superconductivity at 25 K in hole doped $(L{a}_{1-x}S{r}_x)OFeAs$
• Superconductivity in Co-doped LaFeAsO
• Superconductivity induced by cobalt doping in iron-based oxyarsenides
• Effect of Co doping on superconductivity and transport properties in SmFe${}_{1-x}$Co${}_x$AsO
• Where Are the Extra d Electrons in Transition-Metal Substituted Fe Pnictides?
• Hydrogen in layered iron arsenide: indirect electron doping to induce superconductivity
• Superconductivity in LaFeAs${}_{1-x}$P${}_x$O: effect of chemical pressures and bond covalency
• Effects of cobalt doping and three-dimensionality in $BaF{e}_{2}A{s}_2$
• Interaction-induced singular Fermi surface in a high-temperature oxypnictide superconductor
• Superconductivity at 41.0 K in the F-doped LaFeAsO1-xFx
• Electronic Structure of New AFFeAs Prototype of Iron Arsenide Superconductors
• WDX-Analysis of the New Superconductors RO(1-x)F(x)FeAs and Its Consequences on the Electronic Phase Diagram
• Band structure of SrFeAsF and CaFeAsF as parent phases for a new group of oxygen-free FeAs superconductors
• Origin of doping-induced suppression and reemergence of magnetism in LaFeAsO${}_{1-x}$H${}_x$
• Supercell studies of the Fermi surface changes in the electron-doped superconductor LaFeAsO${}_{1-x}$F${}_x$

Cited by in corpus (2)

• Iron-based superconductors: tales from the nuclei
• Driven charge density modulation by spin density wave and their coexistence interplay in SmFeAsO: A first-principles study