On single-crystal total scattering data reduction and correction protocols for analysis in direct space

Koch, R. J.; Roth, Nikolaj; Liu, Yu; Ivashko, Oleh; Dippel, Ann Christin; Petrović, C.; Iversen, Bo B.; Zimmermann, M. v.; Božin, Emil S.

doi:10.1107/s2053273321010159

Cited by 8 publications

(7 citation statements)

References 64 publications

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“…The 2D detector images were transformed to intensity as a function of momentum transfer Q on a 801 × 801 × 801 grid (0.031 Å−1 step size) using custom built software, up to a momentum transfer of Q max = 21 Å−1 which was chosen as the best tradeoff between real-space resolution and noise in the data. Data were symmetry averaged and reciprocal space Bragg peaks were removed according to the P nma space group with a spherical punch of diameter 15 voxels (0.47 Å−1 ), and 3D-∆PDF produced by Fourier transform as described in previous work [67].…”

Section: Methodsmentioning

confidence: 99%

Role of local Ru hexamers in superconductivity of ruthenium phosphide

Božin

Koch

Aryal

et al. 2022

Preprint

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Superconductivity in binary ruthenium pnictides occurs proximal to and upon suppression of a mysterious non-magnetic ground state, preceded by a pseudogap phase associated with Fermi surface instability, and its critical temperature, Tc, is maximized around the pseudogap quantum critical point. By analogy with isoelectronic iron based counterparts, antiferromagnetic fluctuations became "usual suspects" as putative mediators of superconducting pairing. Here we report on a high temperature local symmetry breaking in RuP, the parent of the maximum-Tc branch of these novel superconductors, revealed by combined nanostructure-sensitive powder and single crystal X-ray total scattering experiments. Large local Ru6 hexamer distortions associated with orbital-charge trimerization form above the two-stage electronic transition in RuP. While hexamer ordering enables the nonmagnetic ground state and presumed complex oligomerization, the relevance of pseudogap fluctuations for superconductivity emerges as a distinct prospect. As a transition metal system in which partial d-manifold filling combined with high crystal symmetry promotes electronic instabilities, this represents a further example of local electronic precursors underpinning the macroscopic collective behavior of quantum materials.

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Section: Methodsmentioning

confidence: 99%

Role of local Ru hexamers in superconductivity of ruthenium phosphide

Božin

Koch

Aryal

et al. 2022

Preprint

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“…Reciprocal space sections were reconstructed using an in-house code. Detector artefacts due to blooming around saturated pixels and streaking during readout were treated similarly to [ 22 ].…”

Section: Methodsmentioning

confidence: 99%

New Insights on the Electronic-Structural Interplay in LaPdSb and CePdSb Intermetallic Compounds

et al. 2022

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Multifunctional physical properties are usually a consequence of a rich electronic-structural interplay. To advance our understanding in this direction, we reinvestigate the structural properties of the LaPdSb and CePdSb intermetallic compounds using single-crystal neutron and X-ray diffraction. We establish that both compounds can be described by the non-centrosymmetric space group P63mc, where the Pd/Sb planes are puckered and show ionic order rather than ionic disorder as was previously proposed. In particular, at 300 K, the (h, k, 10)-layer contains diffuse scattering features consistent with the Pd/Sb puckered layers. The experimental results are further rationalized within the framework of DFT and DFT+ embedded DMFT methods, which confirm that a puckered structure is energetically more favorable. We also find strong correspondence between puckering strength and band topology. Namely, strong puckering removes the bands and, consequently, the Fermi surface pockets at the M point. In addition, the Pd-d band character is reduced with puckering strength. Thus, these calculations provide further insights into the microscopic origin of the puckering, especially the correspondence between the band’s character, Fermi surfaces, and the strength of the puckering.

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“…Single-crystal total scattering data were collected at 350 K at the P21.1 beamline at the Positron Elektron Tandem Ring Anlage (PETRA III) facility at Deutsches Elektronen-Synchrotron (DESY), using an x-ray beam of 101.63 keV energy (λ = 0.1220 Å) sized to 0.5 × 0.5 mm 2 . The 3D-PDF analysis was carried out following procedures detailed in previous work [60]. Density functional theory (DFT) calculations were done by using the Vienna Ab initio Simulation Package [61][62][63][64][65].…”

Section: Methodsmentioning

confidence: 99%

Fluctuating Ru trimer precursor to a two-stage electronic transition in RuP

et al. 2022

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Superconductivity in binary ruthenium pnictides occurs proximal to and upon suppression of a nonmagnetic ground state, preceded by a pseudogap phase associated with Fermi surface instability, and its critical temperature, T c , is maximized around the pseudogap quantum critical point. By analogy with isoelectronic iron-based counterparts, antiferromagnetic fluctuations became "usual suspects" as putative mediators of superconducting pairing. Here we report on a high-temperature local symmetry breaking in RuP, the nonsuperconducting parent of the maximum-T c branch of these novel superconductors, revealed by combined nanostructure-sensitive powder and single-crystal x-ray total scattering analyses. Large local distortions of Ru chains associated with orbital-charge trimerization, further assembled into hexamers, exist above the two-stage electronic transition in RuP. In the pseudogap regime the precursors order with distortions retaining their strength, whereas they acquire spin-singlet characteristics which dramatically enhances the distortion as the nonmagnetic ground state establishes. The precursors enable the nonmagnetic ground state and presumed complex oligomerization, and the relevance of pseudogap fluctuations for superconductivity emerges as a distinct prospect. As a transition metal system in which partial d-manifold filling combined with high crystal symmetry promotes electronic instabilities, this represents a further example of local electronic precursors underpinning the macroscopic collective behavior of quantum materials.

show abstract

On single-crystal total scattering data reduction and correction protocols for analysis in direct space

Cited by 8 publications

References 64 publications

Role of local Ru hexamers in superconductivity of ruthenium phosphide

Role of local Ru hexamers in superconductivity of ruthenium phosphide

New Insights on the Electronic-Structural Interplay in LaPdSb and CePdSb Intermetallic Compounds

Fluctuating Ru trimer precursor to a two-stage electronic transition in RuP

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