Suppression of magnetism in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>SrFe</mml:mtext></mml:mrow><mml:mrow><mml:mn>2</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mtext>Ru</mml:mtext></mml:mrow><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mrow><mml:mtext>As</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>: First-principles calculations

Wang, Guangtao; Zheng, Lei; Zhang, Minping; Yang, Z. R.

doi:10.1103/physrevb.81.014521

Cited by 11 publications

(8 citation statements)

References 41 publications

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“…Angle-resolved photo-emission spectroscopy (ARPES) measurements have been conducted on iron-based superconductors, especially for 122 family, to reveal the Fermiology of Fe-based superconductors because of availability of a large number of high quality single crystals in this series. Theoretically calculated FS of 122 family is also available in the literature [10,[14][15][16][17].…”

Section: Introductionmentioning

confidence: 99%

Fermiology of 122 family of Fe-based superconductors: An ab initio study

Sen

Ghosh

2015

Physics Letters A

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Fermiology of various 122 systems are studied through first principles simulation. Electron doping causes expansion of electron and shrinkage of hole Fermi pockets. Isovalent Ru substitution (up to 35%) makes no visible modification in the electron-and hole-like Fermi surfaces (FSs) providing no clue regarding the nature of charge carrier doping. However, in case of 32% P doping there are considerable changes in the hole FSs. From our calculations, it is very clear that two-dimensionality of FSs may favour electron pair scattering between quasi-nested FSs which has important bearings in various orders (magnetic, orbital, superconducting) present in Fe-based superconductors.

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Section: Introductionmentioning

confidence: 99%

Fermiology of 122 family of Fe-based superconductors: An ab initio study

Sen

Ghosh

2015

Physics Letters A

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“…Naturally, one would wonder whether there are also unexpected disorder effects in isovalent substitution. An ideal candidate to investigate is the Ru substituted Fe-based superconductor Ba(Fe 1−x Ru x ) 2 As 2 (Ru122) [12][13][14][15][16][17][18][19][20]. Unlike other existing cases with isovalent substitution at the anion sites, Ru atoms replace the essential Fe atoms.…”

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confidence: 99%

“…Similar contradictions also emerge in current first-principles computations. Some concluded that Ru substitution induces no doping [18] and no changes in the low energy band structure [19], while others [20] found large changes. It is thus timely to investigate the substitution-dependence of the electronic structure of Ru122 with a proper account of the disorder effects to resolve the current debates, and if possible to offer an explanation for the suppression of long-range mag-netic, orbital and superconducting order upon increased substitution levels.…”

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confidence: 99%

Effects of Disordered Ru Substitution inBaFe2As2: Possible Realization of Superdiffusion in Real Materials

et al. 2013

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An unexpected insensitivity of the Fermi surface to impurity scattering is found in Ru substituted BaFe2As2 from first-principles theory, offering a natural explanation of the unusual resilience of transport and superconductivity to a high level of disordered substitution in this material. This robustness is shown to originate from a coherent interference of correlated on-site and inter-site impurity scattering, similar in spirit to the microscopic mechanism of superdiffusion in one dimension. Our result also demonstrates a strong substitution dependence of the Fermi surface and carrier concentration, and provides a natural resolution to current discrepancies in recent photoelectron spectroscopy. These effects offer a natural explanation of the diminishing long-range magnetic, orbital and superconducting order with high substitution.

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“…where N F e (E F ) and N Ru (E F ) are the density of states at the Fermi level from Fe and Ru atoms respectively [41,42]. The value of Stoner parameters I F e and I Ru are taken from ref [41,43].…”

Section: Resultsmentioning

confidence: 99%

Nematicity, magnetic fluctuation and ferro-spin-orbital ordering in BaFe2As2 family

Sen

Ghosh

2016

Journal of Alloys and Compounds

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Through detailed electronic structure simulations we show that the electronic orbital ordering (between d yz and d xz bands) takes place due to local breaking of in-plane symmetry that generates two non-equivalent a, b directions in 122 family of Fe-based superconductors. Orbital ordering is strongly anisotropic and the temperature dependence of the corner zone orbital order maps to that of the orthorhombicity parameter. Orbital anisotropy results in two distinct spin density wave nesting wave vectors and causes inter-orbital charge and spin fluctuations. Temperature dependence of the orbital order is proportional to the nematic order and it sets in at a temperature where magnetic fluctuation starts building. Magnetic fluctuations in the orthorhombic phase is characterized through evolution of Stoner factor which reproduces experimental findings very accurately. Orbital ordering becomes strongly spin dependent in presence of magnetic interaction. Occupation probabilities of all the Fe-d-orbitals exhibit temperature dependence indicating their possible contribution in orbital fluctuation. This need to be contrasted with the usual definition of nematic order parameter (n dxz -n dyz ). Relationship among orbital fluctuations, magnetic fluctuations and nematicity are established.

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Suppression of magnetism inSrFe2−xRuxAs2: First-principles calculations

Cited by 11 publications

References 41 publications

Fermiology of 122 family of Fe-based superconductors: An ab initio study

Fermiology of 122 family of Fe-based superconductors: An ab initio study

Effects of Disordered Ru Substitution inBaFe2As2: Possible Realization of Superdiffusion in Real Materials

Nematicity, magnetic fluctuation and ferro-spin-orbital ordering in BaFe2As2 family

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