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At least 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Dimensionality-driven metal to Mott insulator transition in two-dimensional 1T-TaSe2

Abstract Two-dimensional materials represent a major frontier for research into exotic many-body quantum phenomena. In the extreme two-dimensional limit, electron-electron interaction often dominates over other electronic energy scales, leading to strongly correlated effects such as quantum spin liquid and unconventional superconductivity. The dominance is conventionally attributed to the lack of electron screening in the third dimension. Here, we discover an intriguing metal to Mott insulator transition in 1T-TaSe2 that defies conventional wisdom. Specifically, we find that dimensionality crossover, instead of reduced screening, drives the transition in atomically thin 1T-TaSe2. A dispersive band crossing the Fermi level is found to be responsible for the bulk metallicity in the material. Reducing the dimensionality, however, effectively quenches the kinetic energy of these initially itinerant electrons, and drives the material into a Mott insulating state. The dimensionality-driven metal to Mott insulator transition resolves the long-standing dichotomy between metallic bulk and insulating surface of 1T-TaSe2. Our work further reveals a new pathway for modulating two-dimensional materials that enables exploring strongly correlated systems across uncharted parameter space.

1T-TaSe2↗
DOE OSTI2026

Nb 3 Sn coating of SRF cavity by cosputtering from a composite target

Here, we deposited an Nb 3 Sn film on the inner surface of a 2.6 GHz Nb superconducting radio frequency cavity by cosputtering using a composite of Nb and Sn tube targets in a DC cylindrical magnetron sputtering system, followed by the thermal annealing of the coated cavity. An aluminum mockup cavity, replicating a 2.6 GHz Nb SRF cavity geometry, was utilized to optimize deposition parameters, resulting in cosputtered Nb–Sn films with an Sn content of 32–42 at. % on the beam tubes and equator positions. Several annealing conditions were investigated to improve the surface homogeneity of the Nb 3 Sn film. The best cosputtered Nb–Sn film was achieved after annealing at 600 °C for 6 h, followed by annealing at 950 °C for 1 h. The best process was applied to a Nb cavity, which was RF tested in a cryogenic dewar. RF testing of the Nb 3 Sn-coated cavity demonstrated a superconducting transition temperature of 17.78 K. The Nb 3 Sn cavity underwent light Sn recoating, followed by additional RF testing, resulting in the enhancement of the RF performance, primarily due to the improved surface homogeneity of the Nb 3 Sn coating.

Nb3Sn film↗
NASA NTRS1986

Nonlocal screening in metal surfaces

Due to the effect of the nonuniform environment on the static screening of the Coulomb potential, the local-density approximation for the particle-hole interaction is found to be inadequate to determine the surface energy of simple metals. Use of the same set of single-particle states, and thus the same one-body density and the same work function, has eliminated the single-electron states in favor of the structure of the short-ranged correlations as the basis of this effect. A posteriori simplifications of the Fermi hypernetted-chain theory may be found to allow the same calculational accuracy with simpler computational tools.

Krotscheck, E.↗
DOE OSTI2018

CO 2 Reactivity on Cobalt-Based Perovskites

Understanding the interaction of CO 2 with perovskite metal oxide surfaces is crucial for the design of various perovskite (electro)chemical functionalities, such as solid oxide fuel cells, catalytic oxidation reactions, and gas sensing. In this study, we experimentally investigated the reactivity of CO 2 with a series of cobalt-based perovskites (i.e., LaCoO 3 , La 0.4 Sr 0.6 CoO 3 , SrCoO 2.5 , and Pr 0.5 Ba 0.5 CoO 3–δ ) by a combined ambient-pressure XPS (AP-XPS) and diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) approach. Isobaric measurements by AP-XPS on epitaxial pulsed laser deposition-grown (100)-oriented thin films under 1 mTorr CO 2 showed the formation and uptake of adsorbed adventitious-like C–C/C–H, –CO species, monodentate carbonate, and bidentate (bi)carbonates. DRIFTS measurements on powder samples under CO 2 atmosphere revealed the presence of multiple configurations of carbonate in the asymmetric O–C–O stretching region with peak splittings of ~100 and ~300 cm –1 correlated to the monodentate- and bidentate-bound carbonate adsorbates, respectively. The synergy between chemical state identification by AP-XPS and vibrational state detection by DRIFTS allows both the carbonaceous species type and the configuration to be identified. We further demonstrate that the surface chemistry of the A-site cation strongly influences CO 2 reactivity; the La, Sr, and Ba cations in the LaCoO 3 , La 0.4 Sr 0.6 CoO 3 , SrCoO 2.5 , and Pr 0.5 Ba 0.5 CoO 3 thin films showed significant carbon adsorbate speciation. Additionally, we link the La 0.4 Sr 0.6 CoO 3 surface chemistry to its surface reactivity toward formation of bidentate (bi)carbonate species via exchange of lattice oxygen with carbonate oxygen. In conclusion, we show that the perovskite electronic structure ultimately dictates the driving force for formation of oxidized oxo-carbonaceous species (CO 3 ) versus reduced species (C–C/C–H). Furthermore, a higher O 2p-band center relative to the Fermi level was correlated with a higher degree of (bi)carbonate formation relative to the other carbonaceous species observed (C–C/C–H and –CO) due to a more facile charge transfer from oxygen states at the Fermi level to free CO 2 gas.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Observation of surface ferromagnons in the axion-insulating phase of the antiferromagnetic topological insulator EuSn 2⁢ As 2

We report the study of spin dynamics of Eu 2+ in the antiferromagnetic axion topological insulator EuSn 2 ⁢As 2 by means of antiferromagnetic resonance at 9.34 GHz. Below the Néel temperature (𝑇 N ), two types of resonance modes, the conventional bulk antiferromagnetic resonance and additional surface ferromagnetic resonance, are observed. The latter turns out to be characteristic of the axion-insulating phase. Above 𝑇 N , we prove the existence of a Kosterlitz-Thouless scenario that is relevant for the spin relaxation in the Eu 2+ layers. The absence of Korringa relaxation indicates the strong confinement of the conduction electrons at the Fermi level to the SnAs layers.

Antiferromagnets↗
DOE OSTI2017

Dirac-electron-mediated magnetic proximity effect in topological insulator/magnetic insulator heterostructures

The possible realization of dissipationless chiral edge current in a topological insulator/magnetic insulator heterostructure is based on the condition that the magnetic proximity exchange coupling at the interface is dominated by the Dirac surface states of the topological insulator. We report a polarized neutron reflectometry observation of Dirac-electron-mediated magnetic proximity effect in a bulk-insulating topological insulator (Bi 0.2 Sb 0.8 ) 2 Te 3 /magnetic insulator EuS heterostructure. We are able to maximize the proximity-induced magnetism by applying an electrical back gate to tune the Fermi level of topological insulator to be close to the Dirac point. A phenomenological model based on diamagnetic screening is developed to explain the suppressed proximity-induced magnetism at high carrier density. Our work paves the way to utilize the magnetic proximity effect at the topological insulator/magnetic insulator heterointerface for low-power spintronic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Marcus–Hush–Chidsey kinetics at electrode–electrolyte interfaces

Electrochemical kinetics at electrode–electrolyte interfaces limit the performance of devices including fuel cells and batteries. While the importance of moving beyond Butler–Volmer kinetics and incorporating the effect of electronic density of states of the electrode has been recognized, a unified framework that incorporates these aspects directly into electrochemical performance models is still lacking. In this work, we explicitly account for the density functional theory-calculated density of states numerically in calculating electrochemical reaction rates for a variety of electrode–electrolyte interfaces. We first show the utility of this for two cases related to Li metal electrodeposition and stripping on a Li surface and a Cu surface (anode-free configuration). The deviation in reaction rates is minor for cases with flat densities of states such as Li, but is significant for Cu due to nondispersive d-bands creating large variation. Finally, we consider a semiconducting case of a solid-electrolyte interphase consisting of LiF and Li2CO3 and note the importance of the Fermi level at the interface pinned by the redox reaction occurring there. We identify the asymmetry in reaction rates as a function of discharge/charge naturally within this approach.

Kurchin, Rachel (ORCID:0000000221474809)↗
DOE OSTI2020

Nanometer-Scale Imaging of Inhomogeneous Active Charge Carriers in Arsenic-Doped CdTe Thin Films

We report nanometer-scale imaging of active carrier distribution of As-doped CdTe films by scanning capacitance microscopy (SCM). We developed SCM sample preparation for CdTe by ion-milling followed by thermal processing. The nanometer-resolution carrier delineation for CdTe was validated by imaging on a CdTe cross-section sample made by a molecular beam epitaxy layer stack with As-doping concentrations of 10^15 ~10^18 /cm 3 . We found that the carrier distribution in As-doped films was significantly nonuniform, with inhomogeneity ranging from sub-um to a few um and concentration variation of one order of magnitude (low 10^16 to low 10^17 /cm 3 ). This nonuniformity is distributed randomly, independent of grain structure and grain boundary (GB). We used Kelvin probe force microscopy (KPFM) and cathodoluminescence (CL) to further map the surface potential and radiative illumination on the same area as the SCM image. Higher potential and lower CL intensity were found on GBs but not on SCM contrast, illustrating positive GB charging and GB recombination but not GB-distinguished doping. The overall KPFM potential image is in rough agreement with the SCM carrier distribution, in terms of Fermi-level position relative to the bandgap edge - thus resulting in the band-edge potential fluctuation. Nonuniform carrier concentration, potential fluctuation, and defect recombination can all together cause the Voc deficit of the As-doped CdTe device.

14 SOLAR ENERGY↗
DOE OSTI2015

Structural, electronic and magnetic properties of Mn 3 N 2 (0 0 1) surfaces

Spin-polarized first-principles total energy calculations have been performed to study the structural, electronic and magnetic properties of Mn 3 N 2 (0 0 1) surfaces. It is found that three surface terminations are energetically stable, in agreement with previous scanning tunneling microscopy experiments that have found three different electronic contrasts in their images. It is also found that in all three cases, the topmost layer has a MnN stoichiometry. Density of states calculations show a metallic behavior for all the stable structures with the most important contribution close to the Fermi level coming from the Mn-d orbitals. Finally, our Tersoff–Hamann scanning tunneling microscopy simulations are in good agreement with previous experimental results.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Measurement of correlated charge noise in superconducting qubits at an underground facility

The charge environment of superconducting qubits may be studied through the introduction of controlled, quantified amounts of ionizing radiation. We measure space- and time-correlated charge jumps on a four-qubit device, operating 107 meters below the Earth’s surface in a low-radiation, cryogenic facility designed for the characterization of low-threshold particle detectors. The rock overburden of this facility reduces the cosmic ray muon flux by over 99% compared to laboratories at sea level. Combined with 4π coverage of a movable lead shield, this facility enables quantifiable control over the flux of ionizing radiation on the qubit device. Long-time-series charge tomography measurements on these weakly charge-sensitive qubits capture discontinuous jumps in the induced charge on the qubit islands, corresponding to the interaction of ionizing radiation with the qubit substrate. The rate of these charge jumps scales with the flux of ionizing radiation on the qubit package, as characterized by a series of independent measurements on another energy-resolving detector operating simultaneously in the same cryostat with the qubits. Using lead shielding, we achieve a minimum charge jump rate of $0.19^{+0.04}_{-0.03}$ mHz, almost an order of magnitude lower than that measured in surface tests, but a factor of roughly seven higher than expected based on reduction of ambient gammas alone. We operate four qubits for over 22 consecutive hours with zero correlated charge jumps at length scales above three millimeters.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Quantum electron liquid and its possible phase transition

Purely quantum electron systems exhibit intriguing correlated electronic phases by virtue of quantum fluctuations in addition to electron–electron interactions. To realize such quantum electron systems, a key ingredient is dense electrons decoupled from other degrees of freedom. Here, we report the discovery of a pure quantum electron liquid that spreads up to ~3 Å in a vacuum on the surface of an electride crystal. Its extremely high electron density and weak hybridization with buried atomic orbitals show the quantum and pure nature of the electrons, which exhibit a polarized liquid phase, as demonstrated by our spin-dependent measurement. Furthermore, upon enhancing the electron correlation strength, the dynamics of the quantum electrons change to that of a non-Fermi liquid along with an anomalous band deformation, suggestive of a transition to a hexatic liquid crystal phase. Here, our findings develop the frontier of quantum electron systems and serve as a platform for exploring correlated electronic phases in a pure fashion.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dirac energy spectrum and inverted bandgap in metamorphic InAsSb/InSb superlattices

A Dirac-type energy spectrum was shown in gapless ultra-short-period metamorphic InAsSb/InSb superlattices by angle-resolved photoemission spectroscopy (ARPES) measurements. The Fermi velocity value 7.4x10 5 m/s in a gapless superlattice with a period of 6.2nm is in a good agreement with the results of magneto-absorption experiments. An “inverted” bandgap opens in the center of the Brillouin zone at higher temperatures and in the superlattice with a larger period. The ARPES data suggest the presence of a surface electron accumulation layer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Tuning electrocatalytic activity of Pt monolayer shell by bimetallic Ir-M (M=Fe, Co, Ni or Cu) cores for the oxygen reduction reaction

Here, platinum monolayer electrocatalyst are known to exhibit excellent oxygen reduction reaction (ORR) activity depending on the type of substrate used. Here we demonstrate a relationship between the ORR electrocatalytic activity and the surface electronic structure of Pt monolayer shell induced by various IrM bimetallic cores (M=Fe, Co, Ni or Cu). The relationship is rationalized by comparing density functional theory calculations and experimental results. For an efficient Pt monolayer electrocatalyst, the core should induce sufficient contraction to the Pt shell leading to a downshift of the d-band center with respect to the Fermi level. Depending on the structure of the IrM, relative to that of pure Ir, this interaction not only alters the electronic and geometric structure but also induces segregation effects. Combined these effects significantly enhance the ORR activities of the Pt monolayer shell on bimetallic Ir cores electrocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Observation of a smoothly tunable Dirac point in Ge ( Bi x Sb 1 - x ) 2 Te 4

State-of-the-art topological devices require the use of topologically protected surface states to drive electronic transport. Here, we examine a tunable topological system, Ge(Bi x Sb 1-x ) 2 Te 4 , for a range of $\mathcal{x}$ values from 0 to 1, using a combination of Fourier transform scanning tunneling spectroscopy and angle-resolved photoemission spectroscopy. Our results show that the Dirac point shifts linearly with $\mathcal{x}$, crossing the Fermi energy near $\mathcal{x}$=0.7. This observation of a smoothly tunable, isolated Dirac point crossing through the topological transport regime and having strong linear dependence with substitution can be critical for future topological spintronics applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Low‐Cost Self‐Assembled Oxide Separator for Rechargeable Batteries

Abstract Rechargeable battery cells having a liquid electrolyte require a separator permeable to the electrolyte between the two electrodes. Because the electrodes change their volume during charge and discharge, the porous separators are flexible polymers with an electronic energy gap E g large enough for the Fermi levels of the two electrodes to be within it. In this work, a porous film of self‐assembled SiO 2 nanoparticles is developed as the separator for a Li‐ion battery with a liquid electrolyte. This coating does not require the plasticity of a polymer membrane and has the required large E g . If adsorbed water is removed from the SiO 2 surface, the nanoparticles bond to one another and to an oxide cathode to form a plastic self‐assembling porous layer into which the liquid electrolyte can penetrate. The Li‐ion batteries with a LiCoO 2 cathode coated with SiO 2 as a separator show similar performance to cells with a traditional polypropylene separator and improved cyclability with a reduced volume of liquid electrolyte owing to the electrolyte wetting properties of the SiO 2 nanoparticles. The SiO 2 nanoparticles are easy to prepare, cheap, and environmentally friendly.

Grundish, Nicholas S.↗
DOE OSTI2021

Moiréless correlations in ABCA graphene

Atomically thin van der Waals materials stacked with an interlayer twist have proven to be an excellent platform toward achieving gate-tunable correlated phenomena linked to the formation of flat electronic bands. In this work we demonstrate the formation of emergent correlated phases in multilayer rhombohedral graphene––a simple material that also exhibits a flat electronic band edge but without the need of having a moiré superlattice induced by twisted van der Waals layers. We show that two layers of bilayer graphene that are twisted by an arbitrary tiny angle host large (micrometer-scale) regions of uniform rhombohedral four-layer (ABCA) graphene that can be independently studied. Scanning tunneling spectroscopy reveals that ABCA graphene hosts an unprecedentedly sharp van Hove singularity of 3–5-meV half-width. We demonstrate that when this van Hove singularity straddles the Fermi level, a correlated many-body gap emerges with peak-to-peak value of 9.5 meV at charge neutrality. Mean-field theoretical calculations for model with short-ranged interactions indicate that two primary candidates for the appearance of this broken symmetry state are a charge-transfer excitonic insulator and a ferrimagnet. Finally, we show that ABCA graphene hosts surface topological helical edge states at natural interfaces with ABAB graphene which can be turned on and off with gate voltage, implying that small-angle twisted double-bilayer graphene is an ideal programmable topological quantum material.

42 ENGINEERING↗
DOE OSTI2014

Thermal properties of the middle-aged pulsar J1741–2054

We present results of the spectral analysis of the X-ray emission from the middle-aged Fermi pulsar J1741–2054 using all Chandra archival data collected in 2010 and 2013. We confirm early findings by Romani et al. in 2010 that the pulsar spectrum contains a thermal emission component. The component is best described by the blackbody model with temperature ≈60 eV and emitting area radius ≈17 D{sub kpc} km. The thermal emission likely originates from the entire surface of the cooling neutron star if the distance to the pulsar is ≈0.8 kpc. The latter is supported by a large absorbing column density inferred from the X-ray fit and empirical optical extinction-distance relations along the pulsar line of sight. The neutron star surface temperature and characteristic age make it similar to the well studied middle-aged pulsar B1055–52. Like this pulsar, PSR J1741–2054 is hotter than predicted by the standard cooling scenario.

79 ASTRONOMY AND ASTROPHYSICS↗