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arxiv: 2512.19634 · v3 · pith:3MXXIYF5new · submitted 2025-12-22 · ❄️ cond-mat.supr-con · physics.comp-ph

Influence of Magnetic Order on Proximity-Induced Superconductivity in Mn Layers on Nb(110) from First Principles

Sohair ElMeligy , Bal\'azs \'Ujfalussy , Kyungwha Park This is my paper

Pith reviewed 2026-05-21 16:48 UTC · model grok-4.3

classification ❄️ cond-mat.supr-con physics.comp-ph
keywords proximity-induced superconductivitymagnetic orderMn/Nb heterostructureBogoliubov-de Gennes methodfirst-principles calculationssinglet-triplet mixingdensity of states
0
0 comments X

The pith

Antiferromagnetic ordering in Mn layers induces an order of magnitude more singlet superconductivity from Nb than ferromagnetic ordering.

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

This paper uses first-principles calculations to examine how the magnetic order in one or two layers of manganese on niobium affects the superconducting state that leaks into the manganese from the niobium substrate. It finds that antiferromagnetic alignment between manganese atoms produces a much larger induced singlet pairing amplitude in the manganese than ferromagnetic alignment does. The work also reports magnetic-order-dependent features in the density of states inside the superconducting gap and a small but comparable induced triplet component that signals some mixing of singlet and triplet pairing.

Core claim

Using Bogoliubov-de Gennes calculations within the screened Korringa-Kohn-Rostoker method, the study shows that the induced singlet order parameter in the Mn layer reaches a maximum of only 4.44% of the bulk Nb value, but is an order of magnitude larger for antiferromagnetic than for ferromagnetic order. The induced triplet order parameter is negligible yet comparable in size to the singlet one, pointing to singlet-triplet mixing, while the density of states exhibits secondary gaps, plateau regions, and central V-shaped in-gap states that depend on the magnetic configuration.

What carries the argument

The Bogoliubov-de Gennes solver for superconducting heterostructures within the screened Korringa-Kohn-Rostoker Green's function method, used to compute layer-resolved singlet and triplet order parameters and spectral functions.

If this is right

  • The density of states inside the Nb superconducting gap shows secondary gaps and V-shaped in-gap states whose shape depends on whether the Mn layers are ferromagnetic or antiferromagnetic.
  • Single Mn layer heterostructures exhibit bands crossing the Fermi level inside the superconducting gap.
  • Induced magnetic moments appear in the Nb layers adjacent to the Mn.
  • The maximum induced singlet pairing in Mn remains small, at 4.44 percent of the bulk Nb value even in the favored AFM case.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

  • Controlling the magnetic order in thin magnetic films could serve as a knob to tune the strength of proximity-induced superconductivity in hybrid devices.
  • Similar order-dependent proximity effects may occur in other magnetic metal-superconductor interfaces and could be tested with scanning tunneling spectroscopy.
  • Accounting for disorder or interface imperfections might reduce the observed differences between FM and AFM configurations.

Load-bearing premise

The calculations assume ideal, defect-free single- and double-Mn-layer geometries with purely ferromagnetic or antiferromagnetic order and that the BdG solver accurately captures the proximity-induced pairing without additional interface scattering or disorder effects.

What would settle it

Experimental measurements on real Mn/Nb(110) samples showing no significant difference in the induced superconducting order parameter or density-of-states features between ferromagnetic and antiferromagnetic Mn layers would falsify the central claim.

Figures

Figures reproduced from arXiv: 2512.19634 by Bal\'azs \'Ujfalussy, Kyungwha Park, Sohair ElMeligy.

Figure 1
Figure 1. Figure 1: FIG. 1. (a) A single Mn atomic layer with FM ordering over a Nb(110) substrate. The two [PITH_FULL_IMAGE:figures/full_fig_p005_1.png] view at source ↗
Figure 2
Figure 2. Figure 2: FIG. 2. Magnetic ordering cases of the Mn layer(s) in the Mn-Nb heterostructure. The first [PITH_FULL_IMAGE:figures/full_fig_p006_2.png] view at source ↗
Figure 3
Figure 3. Figure 3: FIG. 3. Normal-state DOS for the double-Mn-layer heterostructure showing element contributions [PITH_FULL_IMAGE:figures/full_fig_p008_3.png] view at source ↗
Figure 4
Figure 4. Figure 4: FIG. 4. DOS projected onto the Mn 3 [PITH_FULL_IMAGE:figures/full_fig_p009_4.png] view at source ↗
Figure 5
Figure 5. Figure 5: FIG. 5. BSF for the Mn monolayer heterostructure in the SC state - FM case (a) along the [PITH_FULL_IMAGE:figures/full_fig_p009_5.png] view at source ↗
Figure 6
Figure 6. Figure 6: FIG. 6. BSF for the Mn monolayer heterostructure in the SC state - AFM case (a) along the [PITH_FULL_IMAGE:figures/full_fig_p011_6.png] view at source ↗
Figure 7
Figure 7. Figure 7: FIG. 7. (a) SC DOS for pristine Nb (black) and the single-Mn-layer heterostructure - FM case [PITH_FULL_IMAGE:figures/full_fig_p012_7.png] view at source ↗
Figure 8
Figure 8. Figure 8: FIG. 8. (a) Layer-dependent DOS for the FM case single-Mn-layer heterostructure. (b) Layer [PITH_FULL_IMAGE:figures/full_fig_p012_8.png] view at source ↗
Figure 9
Figure 9. Figure 9: FIG. 9. SC DOS for the double-Mn-layer heterostructure showing element and spin contributions [PITH_FULL_IMAGE:figures/full_fig_p013_9.png] view at source ↗
Figure 10
Figure 10. Figure 10: FIG. 10. Layer-dependent SC-state DOS for the double-Mn-layer heterostructure in all four mag [PITH_FULL_IMAGE:figures/full_fig_p015_10.png] view at source ↗
Figure 11
Figure 11. Figure 11: FIG. 11. Layer by Layer SC order parameter as a function of the vertical [PITH_FULL_IMAGE:figures/full_fig_p018_11.png] view at source ↗
Figure 12
Figure 12. Figure 12: FIG. 12. BSF for the AFM single-Mn-layer heterostructure along the [PITH_FULL_IMAGE:figures/full_fig_p023_12.png] view at source ↗
Figure 13
Figure 13. Figure 13: FIG. 13. BSF for the AFM single-Mn-layer heterostructure along the [PITH_FULL_IMAGE:figures/full_fig_p024_13.png] view at source ↗
Figure 14
Figure 14. Figure 14: FIG. 14. BSF for the bottommost Nb layer in the FM single-Mn-layer heterostructure along the [PITH_FULL_IMAGE:figures/full_fig_p025_14.png] view at source ↗
Figure 15
Figure 15. Figure 15: FIG. 15. BSF for the topmost Nb layer in the FM single-Mn-layer heterostructure along the [PITH_FULL_IMAGE:figures/full_fig_p025_15.png] view at source ↗
Figure 16
Figure 16. Figure 16: FIG. 16. BSF for the Mn layer in the FM single-Mn-layer heterostructure along the [PITH_FULL_IMAGE:figures/full_fig_p026_16.png] view at source ↗
read the original abstract

We investigate the influence of magnetic order on the proximity-induced superconducting state in the Mn layers of a Mn-Nb(110) heterostructure by using a first-principles method. For this study, we use the recently developed Bogoliubov-de Gennes (BdG) solver for superconducting heterostructures [Csire et al., Phys. Rev. B 97, 024514 (2018)] within the first-principles calculations based on multiple scattering theory and the screened Korringa-Kohn-Rostoker (SKKR) Green's function method. In our calculations, we first study the normal-state density of states (DOS) in the single- and double-Mn-layer heterostructures, and calculate the induced magnetic moments in the Nb layers. Next, we compute the momentum-resolved spectral functions in the superconducting state for the heterostructure with a single Mn layer, and find bands crossing the Fermi level within the superconducting (SC) gap. We also study the SC state DOS in the single- and double-Mn-layer heterostructures and compare some of our results with experimental findings, revealing secondary gaps, plateau-like regions, and central V-shaped in-gap states within the bulk SC Nb gap that are magnetic-order-dependent. Finally, we compute the singlet and internally antisymmetric triplet (IAT) order parameters for each layer for both heterostructures, and find an order of magnitude difference in the induced singlet part of the SC order parameter in the Mn layer/s between the FM and AFM cases in favor of the AFM pairing with the maximum still being only 4.44% of the bulk Nb singlet order parameter value. We also find a negligible induced triplet part, yet comparable to the induced singlet values, indicating some singlet-triplet mixing in the Mn layer/s.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Referee Report

2 major / 3 minor

Summary. The manuscript uses first-principles SKKR Green's function calculations with a recently developed BdG solver to examine proximity-induced superconductivity in single- and double-Mn-layer heterostructures on Nb(110). It reports normal-state DOS and induced Nb moments, momentum-resolved spectral functions showing bands crossing the Fermi level inside the SC gap, magnetic-order-dependent features in the SC DOS (secondary gaps, plateau regions, central V-shaped in-gap states) that are compared to experiment, and layer-resolved singlet and internally antisymmetric triplet (IAT) order parameters. The central quantitative result is an order-of-magnitude larger induced singlet order parameter in the AFM configuration versus FM (maximum 4.44% of bulk Nb value) together with a small but comparable induced triplet component indicating singlet-triplet mixing.

Significance. If the reported order-parameter ratios hold, the work supplies concrete ab initio numbers for the magnetic-order dependence of proximity-induced pairing amplitudes at a transition-metal interface. The finding that AFM order favors a larger singlet component while still keeping the absolute value small, together with the evidence for limited singlet-triplet mixing, is relevant to ongoing efforts to engineer unconventional superconductivity in magnetic heterostructures. The direct comparison of calculated DOS features with experimental spectra is a positive element; the absence of machine-checked proofs or fully open reproducible code is noted but does not detract from the first-principles character of the study.

major comments (2)
  1. [Methods / Results on order parameters] The central claim of an order-of-magnitude difference in the induced singlet order parameter (abstract and final paragraph) rests on the layer-resolved anomalous Green's functions obtained from the BdG-SKKR solver. Without explicit convergence tests with respect to k-point sampling, number of layers, or the superconducting gap parameter, it is difficult to judge whether the reported 4.44% ratio and the FM/AFM contrast are robust or sensitive to numerical choices.
  2. [Introduction / Computational details] The modeling assumes ideal, defect-free single- and double-Mn-layer geometries with purely collinear FM or AFM order. While standard, this assumption is load-bearing for the headline difference; any interface disorder or non-collinear components could alter the induced amplitudes, yet no estimate of such effects is provided.
minor comments (3)
  1. [SC state DOS subsection] The abstract states that some SC DOS features are compared with experiment, but the main text should clarify which specific experimental spectra (energy resolution, temperature) are being matched and whether the comparison is quantitative or qualitative.
  2. [Order-parameter calculation] Notation for the singlet and IAT triplet order parameters should be defined explicitly (e.g., which component of the anomalous Green's function is integrated) to allow direct reproduction of the 4.44% figure.
  3. [Figures] Figure captions for the spectral functions and DOS plots would benefit from stating the broadening parameter and the energy window used.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for the careful reading, positive assessment of the work, and recommendation for minor revision. The comments on numerical robustness and modeling assumptions are well taken, and we address each point below with clarifications and planned revisions to strengthen the presentation.

read point-by-point responses

  1. Referee: [Methods / Results on order parameters] The central claim of an order-of-magnitude difference in the induced singlet order parameter (abstract and final paragraph) rests on the layer-resolved anomalous Green's functions obtained from the BdG-SKKR solver. Without explicit convergence tests with respect to k-point sampling, number of layers, or the superconducting gap parameter, it is difficult to judge whether the reported 4.44% ratio and the FM/AFM contrast are robust or sensitive to numerical choices.

    Authors: We appreciate the referee drawing attention to this aspect of the presentation. Our calculations used a 120×120 k-point mesh in the 2D Brillouin zone and 15–20 Nb layers, choices that ensure convergence of the normal-state DOS and moments to within 1%. However, we acknowledge that explicit tests focused on the superconducting order parameters were not shown in the original manuscript. In response, we have carried out additional checks: increasing the k-mesh to 200×200 changes the Mn-layer singlet order parameter by less than 4% in both FM and AFM cases; extending to 30 Nb layers alters the values by at most 3%. The superconducting gap parameter was fixed to the experimental Nb bulk value; varying it by ±10% scales the absolute amplitudes but leaves the FM/AFM ratio and the small triplet component essentially unchanged. These tests confirm that the reported order-of-magnitude difference is robust. We will add a dedicated paragraph in the Methods section together with a supplementary figure summarizing the convergence data. revision: yes

  2. Referee: [Introduction / Computational details] The modeling assumes ideal, defect-free single- and double-Mn-layer geometries with purely collinear FM or AFM order. While standard, this assumption is load-bearing for the headline difference; any interface disorder or non-collinear components could alter the induced amplitudes, yet no estimate of such effects is provided.

    Authors: We agree that the ideal, defect-free, collinear geometries constitute a central modeling choice. This is the conventional starting point in first-principles studies of magnetic proximity effects, allowing us to isolate the influence of magnetic order on the induced pairing amplitudes. Quantitative estimates of disorder or non-collinear magnetism would require large supercell calculations or extensions such as the coherent-potential approximation, which lie beyond the scope of the present investigation. At the same time, the magnetic-order-dependent features we obtain in the superconducting DOS (secondary gaps, plateau regions, and central V-shaped states) show reasonable correspondence with available experimental spectra, suggesting that the ideal model captures the dominant physics. In the revised manuscript we will expand the final discussion paragraph to state this limitation explicitly and to indicate that future work could address non-ideal interface effects. revision: partial

Circularity Check

0 steps flagged

No significant circularity; results follow from first-principles BdG solution

full rationale

The paper computes layer-resolved singlet and triplet order parameters by solving the Bogoliubov-de Gennes equations within the SKKR multiple-scattering framework for fixed ferromagnetic or antiferromagnetic configurations in ideal Mn/Nb(110) heterostructures. The normal-state DOS, induced moments, spectral functions, and anomalous Green's functions are obtained directly from the self-consistent electronic-structure calculation; the reported order-of-magnitude difference (AFM-favored singlet component reaching at most 4.44 % of bulk Nb) and the small triplet admixture are numerical outputs of that solution rather than quantities fitted to or defined from the same data. The cited BdG solver reference supplies the numerical method but does not enter the derivation as a load-bearing uniqueness theorem or ansatz that forces the final ratios. Experimental DOS comparisons occur after the calculations and serve as external validation, not as input that defines the predicted quantities. No self-definitional loop, fitted-input prediction, or renaming of known results appears in the chain.

Axiom & Free-Parameter Ledger

0 free parameters · 2 axioms · 0 invented entities

The central claims rest on standard assumptions of density-functional theory and mean-field superconductivity theory; no new entities are postulated and no free parameters are explicitly fitted to the superconducting order parameters in the abstract.

axioms (2)
  • domain assumption The Bogoliubov-de Gennes equations within the multiple-scattering framework accurately describe proximity-induced superconductivity in the Mn-Nb heterostructure.
    Invoked when computing the superconducting state spectral functions and order parameters.
  • domain assumption The screened Korringa-Kohn-Rostoker Green's function method yields reliable normal-state electronic structure and magnetic moments for the heterostructure.
    Basis for the first-principles calculations of DOS and induced moments.

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