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DOE OSTI2024

Evaluated Nuclear Data Library, with ENDL2009.5-direct (2009.5 Rev.)

LLNL’s Nuclear Data and Theory Group have created a 2009.5 revised release of the Evaluated Nuclear Data Library (ENDL2009.5). This library is designed to support LLNL’s current and future nuclear data needs and will be employed in nuclear reactor, nuclear security and stockpile stewardship simulations with ASC codes. The ENDL2009 database was the most complete nuclear database for Monte Carlo and deterministic transport of neutrons and charged particles. It was assembled with strong support from the ASC PEM and Attribution programs, leveraged with support from Campaign 4 and the DOE/Office of Science’s US Nuclear Data Program. This document lists the revisions and fixes made in a new release called ENDL2009.5, by comparing with the existing data in the previous releases ENDL2009.3 and ENDL2009.4. In addition to the legacy library ENDL2009.5 from ENDL-format files generated by Fete, an ENDL2009.5-direct library is also released, in which ENDF6-formatted sources are used wherever possible to avoid possible translation errors from Fete.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Structural Phase Transitions in the van der Waals Ferromagnets Fe x Pd y Te 2

Two-dimensional van der Waals (vdW) magnets are attracting significant attention, both as platforms for studying fundamental magnetic interactions and for the exciting possibility of utilizing them as building blocks in devices and heterostructures, which may lead to new physical phenomena and functionalities. Here, we provide a detailed study of the crystal structure and physical properties of the recently discovered vdW ferromagnet FePd 2 Te 2 . We find this compound has a relatively wide width of formation, and grow single crystals with compositions Fe x Pd y Te 2 where x ranges from 0.9 to 1.1 and y from 1.8 to 2.5, respectively. Temperature-dependent X-ray diffraction and transport measurements reveal that a first-order structural transition occurs in the range of T = 360–420 K, where the critical temperature, modulation wave vector, and corresponding room-temperature crystal structures all depend on chemical composition. Above the transition, the compounds with Pd fraction y > 2 adopt a disordered derivative of the tetragonal FeTe structure, with the Fe layer showing mixed Fe/Pd occupancy and the extra Pd atoms partially occupying interstitial sites. Below 370 K, the structure is incommensurately modulated, likely associated with the complex ordering of Pd/Fe atoms in the metal layers or the interstitial Pd in the vdW gaps. For y < 2, the composition Fe 1.1 Pd 1.8 Te 2 has monoclinic symmetry at room temperature that is consistent with the reported structure of FePd 2 Te 2 . This phase undergoes a structural transition at 420 K for which the high temperature structure is yet to be determined; however, based on the similarities with the y > 2 compounds, we speculate that its T > 420 K structure is also tetragonal. Importantly, the high temperature, symmetry-breaking structural transition observed here provides a likely explanation for the origin of the structural domains previously observed in FePd 2 Te 2 . All compounds investigated in the Fe x Pd y Te 2 series show metallic behavior, with magnetic characterization indicating that they are easy-plane, hard, ferromagnets with T C spanning 98–180 K. Both the critical temperature for the structural transition and the Curie temperature are moderately suppressed with increasing Pd fraction y and corresponding decreasing Fe fraction x, indicating that synthetic control over x and y paves way for the further exploration of these compounds.

crystal structure↗

DOE OSTI2021

Hybrid Symmetry Epitaxy of the Superconducting Fe(Te,Se) Film on a Topological Insulator

It is challenging to grow an epitaxial 4-fold compound superconductor (SC) on a 6-fold topological insulator (TI) platform due to the stringent lattice-matching requirement. Here, we demonstrate that Fe(Te,Se) can grow epitaxially on a TI (Bi 2 Te 3 ) layer due to accidental, uniaxial lattice match, which is dubbed as “hybrid symmetry epitaxy”. This new growth mode is critical to stabilizing robust superconductivity with TC as high as 13 K. Furthermore, the superconductivity in this FeTe 1–x Se x /Bi 2 Te 3 system survives in the Te-rich phase with Se content as low as x = 0.03 but vanishes at Se content above x = 0.56, exhibiting a phase diagram that is quite different from that of the conventional Fe(Te,Se) systems. This unique heterostructure platform that can be formed in both TI-on-SC and SC-on-TI sequences opens a route to unprecedented topological heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Observation of magnetic adatom-induced Majorana vortex and its hybridization with field-induced Majorana vortex in an iron-based superconductor

Braiding Majorana zero modes is essential for fault-tolerant topological quantum computing. Iron-based superconductors with nontrivial band topology have recently emerged as a surprisingly promising platform for creating distinct Majorana zero modes in magnetic vortices in a single material and at relatively high temperatures. The magnetic field-induced Abrikosov vortex lattice makes it difficult to braid a set of Majorana zero modes or to study the coupling of a Majorana doublet due to overlapping wave functions. Here we report the observation of the proposed quantum anomalous vortex with integer quantized vortex core states and the Majorana zero mode induced by magnetic Fe adatoms deposited on the surface. We observe its hybridization with a nearby field-induced Majorana vortex in iron-based superconductor FeTe 0.55 Se 0.45 . We also observe vortex-free Yu-Shiba-Rusinov bound states at the Fe adatoms with a weaker coupling to the substrate, and discover a reversible transition between Yu-Shiba-Rusinov states and Majorana zero mode by manipulating the exchange coupling strength. The dual origin of the Majorana zero modes, from magnetic adatoms and external magnetic field, provides a new single-material platform for studying their interactions and braiding in superconductors bearing topological band structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Cooper-pair density modulation state in an iron-based superconductor

Superconducting (SC) states that break space-group symmetries of the underlying crystal can exhibit nontrivial spatial modulation of the order parameter. Previously, such states were intimately associated with the breaking of translational symmetry, resulting in the density-wave orders, with wavelengths spanning several unit cells. However, a related basic concept has long been overlooked: when only intra-unit-cell symmetries of the space group are broken, the SC states can show a distinct type of nontrivial modulation preserving long-range lattice translation. Here, in this study, we refer to this new concept as the pair density modulation (PDM) and report the first observation of a PDM state in exfoliated thin flakes of the iron-based superconductor FeTe 0.55 Se 0.45 . Using scanning tunnelling microscopy (STM), we discover robust SC gap modulation with the wavelength corresponding to the lattice periodicity and the amplitude exceeding 30% of the gap average. Notably, we find that the observed modulation originates from the large difference in SC gaps on the two nominally equivalent iron sublattices. The experimental findings, backed up by model calculations, suggest that, in contrast to the density-wave orders, the PDM state is driven by the interplay of sublattice symmetry breaking and a peculiar nematic distortion specific to the thin flakes. Our results establish new frontiers for exploring the intertwined orders in strong-correlated electronic systems and open a new chapter for iron-based superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Electronic structure and spatial inhomogeneity of iron-based superconductor FeS

Iron-based superconductor family FeX (X = S, Se, Te) has been one of the research foci in physics and material science due to their record-breaking superconducting temperature (FeSe film) and rich physical phenomena. Recently, FeS, the least studied FeX compound (due to the difficulty in synthesizing high quality macroscopic crystals) attracted much attention because of its puzzling superconducting pairing symmetry. In this work, combining scanning tunneling microscopy and angle resolved photoemission spectroscopy (ARPES) with sub-micron spatial resolution, we investigate the intrinsic electronic structures of superconducting FeS from individual single crystalline domains. Unlike FeTe or FeSe, FeS remains identical tetragonal structure from room temperature down to 5 K, and the band structures observed can be well reproduced by our ab-initio calculations. Remarkably, mixed with the 1 × 1 tetragonal metallic phase, we also observe the coexistence of √5 x √5 reconstructed insulating phase in the crystal, which not only helps explain the unusual properties of FeS, but also demonstrates the importance of using spatially resolved experimental tools in the study of this compound.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Excess-iron driven spin glass phase in Fe 1 + y Te 1 – x Se x

The iron-chalcogenide superconductor FeTe 1– x Se x displays a variety of exotic features distinct from iron pnictides. Although much effort has been devoted to understanding the interplay between magnetism and superconductivity near x = 0.5, the existence of a spin glass phase with short-range magnetic order in the doping range ( x ~ 0.1–0.3) has rarely been studied. Here, we use DC/AC magnetization and (quasi) elastic neutron scattering to confirm the spin-glass nature of the short-range magnetic order in a Fe 1.07 Te 0.8 Se 0.2 sample. The AC-frequency dependent spin-freezing temperature T f generates a frequency sensitivity Δ T f ( ω )/[ T f ( ω )Δlog 10 ω ] ≈ 0.028 and the description of the critical slowing down with τ = τ 0 ( T f / T SG – 1) - z v gives T SG ≈ 22 K and zv ≈ 10, comparable to that of a classical spin-glass system. We have also extended the frequency-dependent T f to the smaller time scale using energy-resolution-dependent neutron diffraction measurements, in which the T N of the short-range magnetic order increases systematically with increasing energy resolution. We find that by removing the excess iron through annealing in oxygen, the spin-freezing behavior disappears, and bulk superconductivity is realized. Thus, the excess Fe is the driving force for the formation of the spin-glass phase detrimental to bulk superconductivity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Yu-Shiba-Rusinov States in a Superconductor with Topological Z 2 Bands

A Yu-Shiba-Rusinov (YSR) state is a localized in-gap state induced by a magnetic impurity in a superconductor. Recent experiments used an STM tip to manipulate the exchange coupling between an Fe adatom and the FeTe 0.55 Se 0.45 superconductor possessing a Z 2 nontrivial band structure with topological surface states. As the tip moves close to the single Fe adatom, the energy of the in-gap state modulates and exhibits a zero-energy crossing followed by an unusual return to zero energy, which cannot be understood by coupling the magnetic impurity to the superconducting topological surface Dirac cone. Here, we numerically and analytically study the YSR states in superconductors with nontrivial Z 2 bands and show the emergence of the two zero-energy crossings as a function of the exchange coupling between the magnetic impurity and the bulk states. We analyze the role of the topological surface states and compare in-gap states to systems with trivial Z 2 bands. The spin polarization of the YSR states is further studied for future experimental measurement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Interface-induced superconductivity in magnetic topological insulators

The interface between two different materials can show unexpected quantum phenomena. Here, in this study, we used molecular beam epitaxy to synthesize heterostructures formed by stacking together two magnetic materials, a ferromagnetic topological insulator (TI) and an antiferromagnetic iron chalcogenide (FeTe). We observed emergent interface-induced superconductivity in these heterostructures and demonstrated the co-occurrence of superconductivity, ferromagnetism, and topological band structure in the magnetic TI layer—the three essential ingredients of chiral topological superconductivity (TSC). The unusual coexistence of ferromagnetism and superconductivity is accompanied by a high upper critical magnetic field that exceeds the Pauli paramagnetic limit for conventional superconductors at low temperatures. These magnetic TI/FeTe heterostructures with robust superconductivity and atomically sharp interfaces provide an ideal wafer-scale platform for the exploration of chiral TSC and Majorana physics.

36 MATERIALS SCIENCE↗

NASA NTRS1980

Mossbauer study of FeSi2 and FeSe thin films

Structural studies of FeSi2 and FeSe thin films have been conducted via Mossbauer spectroscopy as continuation of earlier investigation of FeTe films. Results discuss structures of bulk and thin-film FeSi2 and bulk and thin-film FeSe.

Aggarwal, K.↗