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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Emergence of flat bands and ferromagnetic fluctuations via orbital-selective electron correlations in Mn-based kagome metal

Kagome lattice has been actively studied for the possible realization of frustration-induced two-dimensional flat bands and a number of correlation-induced phases. Currently, the search for kagome systems with a nearly dispersionless flat band close to the Fermi level is ongoing. Here, by combining theoretical and experimental tools, we present Sc 3 Mn 3 Al 7 Si 5 as a novel realization of correlation-induced almost-flat bands in the kagome lattice in the vicinity of the Fermi level. Our magnetic susceptibility, 27 Al nuclear magnetic resonance, transport, and optical conductivity measurements provide signatures of a correlated metallic phase with tantalizing ferromagnetic instability. Our dynamical mean-field calculations suggest that such ferromagnetic instability observed originates from the formation of nearly flat dispersions close to the Fermi level, where electron correlations induce strong orbital-selective renormalization and manifestation of the kagome-frustrated bands. In addition, a significant negative magnetoresistance signal is observed, which can be attributed to the suppression of flat-band-induced ferromagnetic fluctuation, which further supports the formation of flat bands in this compound. These findings broaden a new prospect to harness correlated topological phases via multiorbital correlations in 3d-based kagome systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Divergent evolution of slip banding in CrCoNi alloys

Abstract Metallic materials under high stress often exhibit deformation localization, manifesting as slip banding. Over seven decades ago, Frank and Read introduced the well-known model of dislocation multiplication at a source, explaining slip band formation. Here, we reveal two distinct types of slip bands (confined and extended) in compressed CrCoNi alloys through multi-scale testing and modeling from microscopic to atomic scales. The confined slip band, characterized by a thin glide zone, arises from the conventional process of repetitive full dislocation emissions at Frank–Read source. Contrary to the classical model, the extended band stems from slip-induced deactivation of dislocation sources, followed by consequent generation of new sources on adjacent planes, leading to rapid band thickening. Our findings provide insights into atomic-scale collective dislocation motion and microscopic deformation instability in advanced structural materials.

Science & Technology - Other Topics↗
DOE OSTI2020

Band alignments and polarization properties of the Zn-IV-nitrides

Zn-IV-nitrides have a range of potential applications in electronic and optoelectronic devices and can be integrated with currently used III-nitride semiconductors and their alloys. Using hybrid density functional theory, we examine band gaps, band offsets, and polarization properties of the Zn-IV-nitrides and the ramifications of these properties on heterointerfaces formed between the Zn-IV-nitrides and III-nitrides. Here, we find a type-II band alignment between ZnGeN 2 and GaN, where the valence band of GaN is 0.28 eV above the valence band of ZnGeN 2 . Heterostructures between Zn-IV-nitrides and III-nitrides result in interface charges that allow for novel heterostructures and increased control over polarization fields. We find that an interface between In x Ga 1-x N and ZnGeN 2 can lead to zero interfacial polarization charge; however, the band alignments are unfavorable for carrier confinement in light-emitting devices. At the interface between AlN and ZnSiN 2 , we predict a large two-dimensional electron gas to form, confined to the ZnSiN 2 layer.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Correlated topological flat bands in rhombohedral graphite

Flat bands and nontrivial topological physics are two important topics of condensed matter physics. With a unique stacking configuration analogous to the Su–Schrieffer–Heeger model, rhombohedral graphite (RG) is a potential candidate for realizing both flat bands and nontrivial topological physics. Here, in this study, we report experimental evidence of topological flat bands (TFBs) on the surface of bulk RG, which are topologically protected by bulk helical Dirac nodal lines via the bulk-boundary correspondence. Moreover, upon in situ electron doping, the surface TFBs show a splitting with exotic doping evolution, with an order-of-magnitude increase in the bandwidth of the lower split band, and pinning of the upper band near the Fermi level. These experimental observations together with Hartree–Fock calculations suggest that correlation effects are important in this system. Our results demonstrate RG as a platform for investigating the rich interplay between nontrivial band topology, correlation effects, and interaction-driven symmetry-broken states.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Photometric calibration in u -band using blue halo stars

ABSTRACT We develop a method to calibrate u-band photometry based on the observed colour of blue Galactic halo stars. The Galactic halo stars belong to an old stellar population of the Milky Way and have relatively low metallicity. The ‘blue tip’ of the halo population – the main sequence turn-off (MSTO) stars – is known to have a relatively uniform intrinsic edge u-g colour with only slow spatial variation. In SDSS data, the observed variation is correlated with Galactic Latitude, which we attribute to contamination by higher metallicity disc stars and fit with an empirical curve. This curve can then be used to calibrate u-band imaging if g-band imaging of matching depth is available. Our approach can be applied to single-field observations at |b| > 30°, and removes the need for standard star observations or overlap with calibrated u-band imaging. We include in our method the calibration of g-band data with ATLAS-Refcat2. We test our approach on stars in KiDS DR 4, ATLAS DR 4, and DECam imaging from the NOIRLab Source Catalog (NSC DR2), and compare our calibration with SDSS. For this process, we use synthetic magnitudes to derive the colour equations between these data sets, in order to improve zero-point accuracy. We find an improvement for all data sets, reaching a zero-point precision of 0.016 mag for KiDS (compared to the original 0.033 mag), 0.020 mag for ATLAS (originally 0.027 mag), and 0.016 mag for DECam (originally 0.041 mag). Thus, this method alone reaches the goal of 0.02 mag photometric precision in u-band for the Rubin Observatory’s Legacy Survey of Space and Time (LSST).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

The S-PLUS Fornax Project (S+FP): A first 12-band glimpse of the Fornax galaxy cluster

ABSTRACT The Fornax galaxy cluster is the richest nearby (D ∼ 20 Mpc) galaxy association in the southern sky. As such, it provides a wealth of opportunities to elucidate on the processes where environment holds a key role in transforming galaxies. Although it has been the focus of many studies, Fornax has never been explored with contiguous homogeneous wide-field imaging in 12 photometric narrow and broad bands like those provided by the Southern Photometric Local Universe Survey (S-PLUS). In this paper, we present the S-PLUS Fornax Project (S+FP) that aims to comprehensively analyse the galaxy content of the Fornax cluster using S-PLUS. Our data set consists of 106 S-PLUS wide-field frames (FoV∼1.4 × 1.4 deg2) observed in five Sloan Digital Sky Survey-like ugriz broad bands and seven narrow bands covering specific spectroscopic features like [O ii], Ca ii H+K, Hδ, G band, Mg b triplet, Hα, and the Ca ii triplet. Based on S-PLUS specific automated photometry, aimed at correctly detecting Fornax galaxies and globular clusters in S-PLUS images, our data set provides the community with catalogues containing homogeneous 12-band photometry for ∼3 × 106 resolved and unresolved objects within a region extending over ∼208 deg2 (∼5 Rvir in RA) around Fornax’ central galaxy, NGC 1399. We further explore the eagle and IllustrisTNG cosmological simulations to identify 45 Fornax-like clusters and generate mock images on all 12 S-PLUS bands of these structures down to galaxies with M⋆ ≥ 108 M⊙. The S+FP data set we put forward in this first paper of a series will enable a variety of studies some of which are briefly presented.

Astronomy & Astrophysics↗
DOE OSTI2025

Symmetry-Based Classification of Exact Flat Bands in Single and Bilayer Moiré Systems

Landau levels have been central to the discovery of exotic quantum phases and their unprecedentedly deep roots in geometry and topology. A powerful concept called “vortexability” extends this framework to moiré systems. In this Letter, we show that vortexable systems support not only Landau-level-like flat bands but also entirely new types with distinct topological properties. Notably, while 𝑛𝑏 Landau levels have total Chern number 𝐶 = 𝑛 𝑏 , vortexable moiré systems can host 𝑛 𝑏 flat bands with 𝐶 = 1 ≠ 𝑛 𝑏 . Here, we provide a complete classification of such exact flat bands in single and bilayer systems with Dirac or quadratic band crossings, identifying the symmetry conditions that govern their number and topology. Up to six flat bands can be symmetry protected. We construct explicit wave functions, showing that sublattice-polarized states always sum to Chern number ±1 and satisfy ideal non-Abelian quantum geometry. When the Berry curvature is sharply peaked, we show that a topological heavy-fermion description remains valid—even for bands with high degeneracy.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mixed-strategy approach to band-edge analysis and modeling in semiconductors

In semiconductor physics, the Urbach rule describes an exponential dependence of the UV-Vis absorption coefficient on photon energy at the band edge. The rule is so ubiquitously applied that a single common mechanism, variability in the local potential, is generally considered to be the cause of exponential band edges. Variability in the local potential may be caused by alloy inhomogeneity, structural defects, impurities, thermal excitation, or any other mechanism that interrupts ideal crystallinity and creates disorder. A crucial point of the Urbach rule is its development for band edges which approach linearity when plotted on a logarithmic scale. The rule was not developed in the context of nonlinear band edges with complex fine structure. Even so, this model has been applied extensively to band edges with such features. Using differential analysis and deconvolution, we develop an analytical technique capable of separating the components responsible for the fine structure observed. This approach reduces challenging signal-artifact convolution problems to a simple linear combination. Furthermore, we develop a model that can be applied to the nonlinear band-edge signals extracted. In this work, we show that in the limiting case of linearity, our model is consistent with and produces the same results as the linear Urbach model. Our model is capable of bypassing “tailing” as an indirect measure of the spread in the local potential and gives a direct measure of this quantity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Flat bands in the CoSn-type compounds

Quantum interference on the kagome lattice generates electronic bands with narrow bandwidth, called flat bands. Crystal structures incorporating this lattice can host strong electron correlations with nonstandard ingredients, but only if these bands lie at the Fermi level. In the six compounds with the CoSn structure type (FeGe, FeSn, CoSn, NiIn, RhPb, and PtTl) the transition metals form a kagome lattice. The two iron variants are robust antiferromagnets so we focus on the latter four and investigate their thermodynamic and transport properties. We consider these results and calculated band structures to locate and characterize the flat bands in these materials. Finally, we propose that CoSn and RhPb deserve the community's attention for exploring flat-band physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Flat-band topology of magic angle graphene on a transition metal dichalcogenide

In this work, we consider twisted bilayer graphene on a transition metal dichalcogenide substrate, where proximity-induced spin-orbit coupling significantly alters the eight flat bands which occur near the magic angle. The resulting band structure features a pair of extremely flat bands across most of the mini-Brillouin zone. Further details depend sensitively on the symmetries of the heterostructure; we find semiconducting band structures when all twofold rotations around the in-plane axis are broken, and semimetallic band structures otherwise. We calculate the Chern numbers of the different isolated bands, and identify the parameter regimes and filling factors where valley Chern insulators and topological insulators are realized. Interestingly, we find that for realistic values of the proximity-induced terms, it is possible to realize a topological insulator protected by time-reversal symmetry by doping two holes or two electrons per superlattice unit cell into the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Optical response and band structure of LiCoO 2 including electron-hole interaction effects

The optical response functions and band structures of LiCoO 2 are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QSGW (with G for Green's function and W for screened Coulomb interaction) without and with ladder diagrams ($QSG\hat{W}$) and the Bethe Salpeter Equation (BSE) approach. The QSGW method is found to strongly overestimate the band gap and electron-hole or excitonic effects are found to be important. They lower the quasiparticle gap by only about 11~\% but the lowest energy peaks in absorption are found to be excitonic in nature. The contributions from different band to band transitions and the relation of excitons to band-to-band transitions are analyzed. Finally, the excitons are found to be strongly localized. Finally, a comparison to experimental data is presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Charge order and superconductivity in a two-band model for infinite-layer nickelates

The recent discovery of superconductivity in infinite-layer nickelates has drawn considerable attention; however, a consensus on the fundamental building blocks and common ingredients necessary to understand and describe their ground states and emergent properties is lacking. A series of experimental and theoretical studies have suggested that an effective two-band Hubbard model with Ni 3d x 2 -y 2 and rare-earth (R) 5d character may describe the low-energy physics. In this report we study the ground state properties of this two-band model on four-leg cylinders using the density-matrix renormalization group (DMRG) technique to better grasp whether such a simple model can embody the essential physics. A key difference compared to single-band Hubbard materials is that the system is self-doped: even at overall half-filling, the R-band acts as an electron reservoir, hole-doping the Ni-layer and fundamentally altering the physics expected from an undoped antiferromagnet. On the four-leg cylinder, the ground state is consistent with a Luttinger liquid, with anti-phase modulations of the charge density in the Ni- and R-layers having corresponding wavevectors that lock together. Light hole doping away from 1/2 filling releases the locking between the Ni and the R charge modulations, as the electron density in the R-band decreases and eventually becomes exhausted at a hole doping concentration that depends sensitively on the effective splitting between the Ni and the R orbitals. The ground state of the doped system is consistent with a Luther-Emery liquid, possessing quasi-long-range superconducting correlations in the Ni layer, similar to the single-band Hubbard model. Our results are consistent with experimental observations and may help to reveal the microscopic mechanism for pairing and other emergent properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Fragile Topology and Flat-Band Superconductivity in the Strong-Coupling Regime

In flat bands, superconductivity can lead to surprising transport effects. The superfluid “mobility”, in the form of the superfluid weight D s , does not draw from the curvature of the band but has a purely band-geometric origin. In a mean-field description, a nonzero Chern number or fragile topology sets a lower bound for D s , which, via the Berezinskii-Kosterlitz-Thouless mechanism, might explain the relatively high superconducting transition temperature measured in magic-angle twisted bilayer graphene (MATBG). For fragile topology, relevant for the bilayer system, the fate of this bound for finite temperature and beyond the mean-field approximation remained, however, unclear. Here, we numerically use exact Monte Carlo simulations to study an attractive Hubbard model in flat bands with topological properties akin to those of MATBG. We find a superconducting phase transition with a critical temperature that scales linearly with the interaction strength. Then, we investigate the robustness of the superconducting state to the addition of trivial bands that may or may not trivialize the fragile topology. Our results substantiate the validity of the topological bound beyond the mean-field regime and further stress the importance of fragile topology for flat-band superconductivity.

2-dimensional systems↗
DOE OSTI2021

Tuning band alignment at a semiconductor-crystalline oxide heterojunction via electrostatic modulation of the interfacial dipole

In this paper, we demonstrate that the interfacial dipole associated with bonding across the SrTiO 3 /Si heterojunction can be tuned through space charge, thereby enabling the band alignment to be altered via doping. Oxygen impurities in Si act as donors that create space charge by transferring electrons across the interface into SrTiO 3 . The space charge induces an electric field that modifies the interfacial dipole, thereby tuning the band alignment from type II to III. The transferred charge, accompanying built-in electric fields, and change in band alignment are manifested in electrical transport and hard x-ray photoelectron spectroscopy measurements. Ab initio models reveal the interplay between polarization and band offsets. We find that band offsets can be tuned by modulating the density of space charge across the interface. Modulating the interface dipole to enable electrostatic altering of band alignment opens additional pathways to realize functional behavior in semiconducting hybrid heterojunctions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Band Heater Heat Flux Characterization Using Inverse Heat Conduction Problem Models

Abstract An experimental apparatus was constructed to correlate water flowrate and temperature rise under an external band heater. Due to the physical characteristics of the band heater, its transient heating behavior is unknown. This paper investigates the application of inverse heat conduction problem (IHCP) methods to characterize the heat flux from the band heater. Three experiments with different heating times (5, 10, and 20 s) and no flowrate were conducted to measure the transient temperature under the 400 W band heater. Type-T thermocouples measure surface temperature at the centerline of the band heater. The experimental results are computed with five different heat conduction models. The models are chosen to identify how the heat flux response varies from a simplified to a realistic model. Additionally, the results of the experimental heat flux are compared to the manufacturer band heater data (58.9 kW/m2) for each model. The minimum time needed for the heater to fully energize the system is from 10 to 12 s. The residuals for each model are analyzed and used to evaluate the appropriateness of the five different models. The results show that the use of simpler models can achieve results similar to those of complex models, with less time and computational cost.

Engineering↗
NASA NTRS1974

Diffuse interstellar band formation in dense clouds

Data are presented which show that the strengths of the diffuse interstellar bands at 4430, 5780, and 5797 A tend to be deficient with respect to color excess in the lines of sight to stars lying behind dense interstellar clouds. In addition, diffuse-band data for ten stars in the well-studied rho Ophiuchi cloud complex are presented, and systematic variations of band strengths with optical depth are discussed. It is found that the band strength per grain in the line of sight apparently decreases with increasing grain size, taking the ratio of total-to-selective absorption and the wavelength of maximum polarization as indicators of the latter. It is concluded that diffuse-band formation probably takes place most efficiently in the outer regions of interstellar clouds. This may be consistent with a diffuse-band origin in small grains which are coated by mantles in cloud interiors; or in some molecule or molecules which are most abundant in the outer portions of interstellar clouds.

Snow, T. P., Jr.↗
NASA NTRS1976

Laboratory band strengths of methane and their application to the atmospheres of Jupiter, Saturn, Uranus, Neptune, and Titan

This paper reports laboratory studies of the visible spectrum of methane at column densities between 0.4 and 5 km-am and confirms the identification of bands at 4410, 4590, 4860, 5090, 5430, 5760, and 5970 A as caused by methane. Detailed equivalent-width measurements at 15 different pressure path lengths are employed to determine curves of growth and band strengths for the bands at 4410, 4860, 5430, and 5760 A. Using the curve-of-growth measurements in the reduction of planetary observations, the methane abundances in the atmospheres of Jupiter and Saturn are found to be between a factor of 3 and 4 larger than previously accepted values based on the analysis of the 3 nu(3) band at 1.1 microns, while the amount on Titan is significantly less than that obtained from an analysis of the same band with the assumption of a pure methane atmosphere. The present results, when combined with the band analysis, suggest a surface pressure on Titan of at least 0.4 atm. Extrapolation of these laboratory data to observations of Uranus and Neptune lead to single-air-mass column densities of 5.8 and 7.6 km-am of methane, respectively.

Lutz, B. L.↗
NASA NTRS1977

Comments on the origins of the diffuse interstellar bands

Most work in recent years on the unidentified diffuse interstellar bands has been concentrated on the hypothesis that they are produced by some process in solid grains. We review that hypothesis and the arguments which support it, and find that diffuse band formation by certain classes of molecules should not yet be ruled out. Since several relevant observations have been made in the last four years, the observational data on the bands are reviewed. It would appear that these data are as consistent with molecular origins for the bands as with grain origins. Types of molecular transitions which give rise to 'diffuse' bands are described. These transitions can occur in relatively simple molecules composed of cosmically abundant elements and can produce broad, unresolvable profiles without destroying the molecule. New observations are suggested which could produce decisive evidence with which to determine whether the diffuse bands originate in grains, molecules, or both.

Smith, W. H.↗