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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Tuning microwave losses in superconducting resonators

Abstract The performance of superconducting resonators, particularly cavities for particle accelerators and micro cavities and thin film resonators for quantum computations and photon detectors, has been improved substantially by recent material treatments and technological advances. As a result, the niobium cavities have reached the quality factors Q ∼ 10 11 at 1–2 GHz and 1.5 K and the breakdown radio-frequency (rf) fields H close to the dc superheating field of the Meissner state. These advances raise the questions of whether the state-of-the-art cavities are close to the fundamental limits, what these limits actually are, and to what extent the Q and H limits can be pushed by the materials nano structuring and impurity management. These issues are also relevant for many applications using high-Q thin film resonators, including single-photon detectors and quantum circuits. This topical review outlines basic physical mechanisms of the rf nonlinear surface impedance controlled by quasiparticles, dielectric losses and trapped vortices, as well as the dynamic field limit of the Meissner state. Sections cover methods of engineering an optimum quasiparticle density of states and superfluid density to reduce rf losses and kinetic inductance by pairbreaking mechanisms related to magnetic impurities, rf currents, and proximity-coupled metallic layers at the surface. A section focuses on mechanisms of residual surface resistance, which dominates rf losses at ultra low temperatures. Microwave losses of trapped vortices and their reduction by optimizing the concentration of impurities and pinning potential are also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Local strain-dependent electronic structure and perpendicular magnetic anisotropy of a MnGaN 2D magnetic monolayer

Local strain-dependent spin-polarized electronic structure of a two-dimensional (2D) magnetic layer is an exciting property for practical applications. For example, it holds the promise for advanced ultrathin spintronic nanodevices with customized electronic and magnetic properties by local strain engineering. Here, we demonstrate that the spin-polarized electronic structure of a 2D manganese gallium nitride (MnGaN-2D) magnetic monolayer is sensitive to intrinsic local lattice strain, as proven by first-principles calculations and indicated by scanning tunneling spectroscopy measurements. Atomic resolution images reveal a highly non-Gaussian lattice spacing/strain distribution, while the spectroscopy reveals variations in the electronic density of states. Simulations of the MnGaN-2D monolayer based on first-principles calculations, including both isotropic and anisotropic strains, confirm a highly strain-dependent manganese partial density of states. Spin-orbit coupling is included which indicates either out-of-plane perpendicular magnetic anisotropy (PMA) or in-plane magnetic anisotropy, dependent on the type of strain whether compressive or tensile, suggesting that MnGaN-2D is magnetoelastic. The MnGaN-2D PMA is further supported by superconducting quantum interference device magnetometry measurements which reveal a high spin polarization of ~ 79 % at room temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Influence of temperature, doping, and amorphization on the electronic structure and magnetic damping of iron

Hybrid magnonic quantum systems have drawn increased attention in recent years for coherent quantum information processing, but too large magnetic damping is a persistent concern when metallic magnets are used. Their intrinsic damping is largely determined by electron-magnon scattering induced by spin-orbit interactions. In the low scattering limit, damping is dominated by intra-band electronic transitions, which has been theoretically shown to be proportional to the electronic density of states at the Fermi level. In this work, we focus on body-centered-cubic iron as a paradigmatic ferromagnetic material. We comprehensively study its electronic structure using first-principles density functional theory simulations and account for finite lattice temperature, boron (B) doping, and structure amorphization. Our results indicate that temperature induced atomic disorder and amorphous atomic geometries only have a minor influence. Instead, boron doping noticeably decreases the density of states near the Fermi level with an optimal doping level of 6.25%. In addition, we show that this reduction varies significantly for different atomic geometries and report that the highest reduction correlates with a large magnetization of the material. Furthermore, this may suggest materials growth under external magnetic fields as a route to explore in experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Atomic-Scale Characterization and Electronic Properties of Gold-Capped Niobium Films for Superconducting Qubits

Niobium thin films are central to superconducting qubits, but their complex native oxides contribute significantly to microwave losses. A promising mitigation strategy is to suppress oxide formation using engineered thin-film encapsulation layers. Recent experiments have shown that ∼10 nm metallic overlayers on Nb capacitor films can improve the energy relaxation time T1 of transmon qubits. Here, we present a comparative study of Au-capped Nb films fabricated in situ by molecular beam epitaxy and ex situ by sequential deposition benchmarked against bare Nb films. Using complementary structural, chemical, and spectroscopic techniques, we correlate the interface quality with superconducting electronic properties of the Au surface. Low-temperature scanning tunneling spectroscopy (STS) provides spatially resolved quasiparticle density-of-states maps. While both Au-capped Nb samples exhibit large areas with uniform, fully gapped density of states, clear differences emerge between the two interfaces. Compared to in situ Nb-Au, ex situ Nb-Au exhibits a reduced induced superconducting gap, broadened coherence peak, and localized in-gap states, consistent with a residual NbxOy layer at the interface. Supported by complementary structural and chemical analyses, these findings demonstrate that STS directly links nanoscale superconducting properties to interface preparation, highlighting the importance of controlled in situ encapsulation for minimizing dissipation and improving quantum coherence.

Makita, Junki [MIT; Temple U.] (ORCID:000000026889↗
DOE OSTI2023

Atomistic modeling of a superconductor–transition metal dichalcogenide–superconductor Josephson junction

Using an atomistic tight-binding model, we investigate the characteristics of a Josephson junction formed by monolayers of MoS 2 sandwiched between Pb superconducting electrodes. We derive and apply Green's function–based formulation to compute the Josephson current as well as the local density of states in the junction. Our analysis of diagonal and off-diagonal components of the local density of states reveals the presence of triplet superconducting correlations in the MoS 2 monolayers and spin-polarized subgap (Andreev bound) states. Our formulation can be extended to other systems where atomistic details and large scales are needed to obtain accurate modeling of Josephson junction physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Amphipathic Binder Integrating Ultrathin and Highly Ion-Conductive Sulfide Membrane for Cell-Level High-Energy-Density All-Solid-State Batteries

Current sulfide solid-state electrolyte (SE) membranes utilized in all-solid-state lithium batteries (ASLBs) have a high thickness (0.5–1.0 mm) and low ion conductance (<25 mS), which limit the cell-level energy and power densities. Therefore, based on ethyl cellulose's unique amphipathic molecular structure, superior thermal stability, and excellent binding capability, this work fabricates a freestanding SE membrane with an ultralow thickness of 47 µm. With ethyl cellulose as an effective disperser and a binder, the Li 6 PS 5 Cl is uniformly dispersed in toluene and possesses superior film formability. In addition, an ultralow areal resistance of 4.32 Ω cm -2 and a remarkable ion conductance of 291 mS (one order higher than the state-of-the-art sulfide SE membrane) are achieved. The ASLBs assembled with this SE membrane deliver cell-level high gravimetric and volumetric energy densities of 175 Wh kg -1 and 675 Wh L -1 , individually.

25 ENERGY STORAGE↗
NASA NTRS1999

Transmission Through Carbon Nanotubes with Polyhedral Caps

We study electron transport between capped carbon nanotubes and a substrate, and relate this transport to the local density of states in the cap. Our results show that that the transmission probability mimics the behavior of the density of states at all energies except those that correspond to localized states. For a capped carbon nanotube that is not connected to a substrate, the localized states do not couple to the coexisting continuum states. However, close proximity of a substrate causes hybridization between these states. As a result, new transmission paths open from substrate states to nanotube continuum states via the localized states in the cap. We show that the interference between various paths gives rise to transmission antiresonances with the minimum equal to zero at the energy of the localized state. The presence of defects in the tube places close to the cap transforms antiresonances into resonances. Depending on the spatial position of defects, these resonant states are capable of carrying a large current. The results of this paper are of relevance to carbon nanotube based studies on molecular electronics and probe tip applications.

Anantram, M. P.↗
DOE OSTI2026

Pressure-induced 𝐵⁢1 to 𝐵⁢2 phase transition in CeN studied by 𝑎⁢𝑏 𝑖⁢𝑛⁢𝑖⁢𝑡⁢𝑖⁢𝑜 correlation matrix renormalization theory calculations

We apply correlation matrix renormalization theory (CMRT) to cerium nitride (CeN) under pressure. For 𝐵⁢1 (NaCl-type) phase, CMRT gives an equation of state consistent with ambient pressure experiments. It produces electronic density-of-state (DOS) characterized by a sharp 4⁢𝑓 quasiparticle resonance peak pinned at the Fermi level and two subbands formed by strong hybridization between the localized Ce-4⁢𝑓 electrons and the itinerant Ce-5⁢𝑑 and N-2⁢𝑝 electrons below the Fermi level, consistent with x-ray photoemission spectroscopy experiments. Upon compression, CMRT predicts a first-order 𝐵⁢1 → 𝐵⁢2 (CsCl-type) transition with ∼11% volume collapse in agreement with experiments. Across the transition, the 4⁢𝑓 spectrum broadens, the 4⁢𝑓 orbital occupancy increases, and the hybridization with conduction states enhances, signaling a crossover from partially localized to more itinerant 4⁢𝑓 behavior. Furthermore, these features are in excellent agreement with experimental observations, demonstrating that CMRT provides a parameter-free description and prediction of correlation-driven structural and electronic transitions in rare-earth compounds.

Ab initio calculations↗
NASA NTRS1986

SiN sub x passivation of silicon surfaces

The objectives were to perform surface characterization of high efficiency n+/p and p+/n silicon cells, to relate surface density to substrate dopant concentration, and to identify dominant current loss mechanisms in high efficiency cells. The approach was to measure density of states on homogeneously doped substrates with high frequency C-V and Al/SiN sub x/Si structures; to investigate density of states and photoresponse of high efficiency N+/P and P+/N cells; and to conduct I-V-T studies to identify current loss nechanisms in high efficiency cells. Results are given in tables and graphs.

Olsen, L. C.↗
DOE OSTI2021

Multifractally-enhanced superconductivity in thin films

The multifractal superconducting state originates from the interplay of Anderson localization and interaction effects. In this article we overview the recent theory of the superconductivity enhancement by multifractality and extend it to describe the spectral properties of superconductors on the scales of the order of the superconducting gap. Specifically, using the approach based on renormalization group within the nonlinear sigma model, we develop the theory of a multifractal superconducting state in thin films. We derive a modified Usadel equation that incorporates the interplay of disorder and interactions at energy scales larger than the spectral gap and study the effect of such an interplay on the low-energy physics. We determine the spectral gap at zero temperature which occurs to be proportional to the multifractally enhanced superconducting transition temperature. The modified Usadel equation results in the disorder-averaged density of states that, near the spectral gap, resembles the one obtained in the model of a spatially random superconducting order parameter. We reveal strong mesoscopic fluctuations of the local density of states in the superconducting state. Such strong mesoscopic fluctuations imply that the interval of energies in which the superconducting gap establishes is parametrically large in systems with multifractally-enhanced superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

KCo 2 As 2 : A new portal for the physics of high-purity metals

High-quality single crystals of KCo 2 As 2 with the body-centered tetragonal ThCr 2 Si 2 structure were grown using KAs self flux. Structural, magnetic, thermal, and electrical transport properties were investigated. No clear evidence for any phase transitions was found in the temperature range 2–300 K. The in-plane electrical resistivity ρ versus temperature T is highly unusual, showing a T 4 behavior below 30 K and an anomalous positive curvature up to 300 K, which is different from the linear behavior expected from the Bloch-Grüneisen theory for electron scattering by acoustic phonons. This positive curvature has been previously observed in the in-plane resistivity of high-conductivity layered delafossites such as PdCoO 2 and PtCoO 2 . The in-plane ρ(T → 0) = 0.36μΩ cm of KCo 2 As 2 is exceptionally small for this class of compounds. The material also exhibits a magnetoresistance at low T which attains a value of about 40% at T = 2 K and magnetic field H = 80 kOe. The magnetic susceptibility χ of KCo 2 As 2 is isotropic and about an order of magnitude smaller than the values for the related compounds SrCo 2 As 2 and BaCo 2 As 2 . The χ increases above 100 K, which is found from our first-principles calculations to arise from a sharp peak in the electronic density of states just above the Fermi energy E F . Heat capacity C p (T) data at low T yield an electronic density of states N(E F ) that is about 36% larger than predicted by the first-principles theory. The C p (T) data near room temperature suggest the presence of excited optic vibration modes, which may also be the source of the positive curvature in ρ(T). Angle-resolved photoemission spectroscopy measurements are compared with the theoretical predictions of the band structure and Fermi surfaces. In conclusion, our results show that KCo 2 As 2 provides a new avenue for investigating the physics of high-purity metals.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electronic Structure and Mechanical Properties of Solvated Montmorillonite Clay Using Large-Scale DFT Method

Montmorillonite clay (MMT) has been widely used in engineering and environmental applications as a landfill barrier and toxic waste repository due to its unique property as an expandable clay mineral that can absorb water easily. This absorption process rendered MMT to be highly exothermic due to electrostatic interactions among molecules and hydrogen bonds between surface atoms. A detailed study of a large supercell model of structural clay enables us to predict long-term nuclear waste storage. Herein, a large solvent MMT model with 4071 atoms is studied using ab initio density functional theory. The DFT calculation and analysis clarify the important issues, such as bond strength, solvation effect, elasticity, and seismic wave velocities. These results are compared to our previous study on crystalline MMT (dry). The solvated MMT has reduced shear modulus (G), bulk modulus (K), and Young’s modulus (E). We observe that the conduction band (CB) in the density of states (DOS) of solvated MMT model has a single, conspicuous peak at –8.5 eV. Moreover, the atom-resolved partial density of states (PDOS) summarizes the roles played by each atom in the DOS. These findings illuminate numerous potential sophisticated applications of MMT clay.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Controlling interactions between high-frequency phonons and single quantum systems using phononic crystals

The ability to control phonons in solids is key in many fields of quantum science, ranging from quantum information processing to sensing. Phonons often act as a source of noise and decoherence when solid-state quantum systems interact with the phonon bath of their host matrix. In this study, we demonstrate the ability to control the phononic local density of states of the host matrix using phononic crystals and measure its positive impact on single quantum systems. We design and fabricate diamond phononic crystals with features down to around 20 nm, resulting in a high-frequency complete phononic bandgap from 50 to 70 GHz. The engineered local density of states is probed using single silicon-vacancy colour centres embedded in the phononic crystals. We observe an 18-fold reduction in the phonon-induced orbital relaxation rate of the emitters compared to bulk, thereby demonstrating that the phononic crystal suppresses spontaneous single-phonon processes. Furthermore, we show that our approach can efficiently suppress single-phonon-emitter interactions up to 20 K, allowing the investigation of multi-phonon processes in the emitters. Our results represent an important step towards the realization of efficient phonon-emitter interfaces that can be used for quantum acoustodynamics and quantum phononic networks.

quantum information↗
DOE OSTI2022

Bandgap analysis and carrier localization in cation-disordered ZnGeN 2

The bandgap of ZnGeN 2 changes with the degree of cation site disorder and is sought in light emitting diodes for emission at green to amber wavelengths. By combining the perspectives of carrier localization and defect states, we analyze the impact of different degrees of disorder on electronic properties in ZnGeN 2 , addressing a gap in current studies, which largely focus on dilute or fully disordered systems. The present study demonstrates changes in the density of states and localization of carriers in ZnGeN 2 calculated using bandgap-corrected density functional theory and hybrid calculations on partially disordered supercells generated using the Monte Carlo method. We use localization and density of states to discuss the ill-defined nature of a bandgap in a disordered material and identify site disorder and its impact on the structure as a mechanism controlling electronic properties and potential device performance. Decreasing the order parameter results in a large reduction of the bandgap. The reduction in bandgap is due, in part, to isolated, localized states that form above the valence band continuum associated with nitrogen coordinated by more zinc than germanium. The prevalence of defect states in all but the perfectly ordered structure creates challenges for incorporating disordered ZnGeN 2 into optical devices, but the localization associated with these defects provides insight into the mechanisms of electron/hole recombination in the material.

36 MATERIALS SCIENCE↗
NASA NTRS1977

Measurements of copper ground-state and metastable level population densities in a copper-chloride laser

The population densities of both the ground and the 2D(5/2) metastable states of copper atoms in a double-pulsed copper-chloride laser are correlated with laser energy as a function of time after the dissociation current pulse. Time-resolved density variations of the ground and excited copper atoms were derived from measurements of optical absorption at 324.7 and 510.6 nm, respectively, over a wide range of operating conditions in laser tubes with diameters of 4 to 40 mm. The minimum delay between the two current pulses at which lasing was observed is shown to be a function of the initial density and subsequent decay of the metastable state. Similarly, the maximum delay is shown to be a function of the initial density and decay of the ground state.

Nerheim, N. M.↗
NASA NTRS1978

Shear strength of metal - SiO2 contacts

The strength of the bond between metals and SiO2 was studied by measuring the static coefficient of friction of metals contacting alpha-quartz in ultrahigh vacuum. It was found that copper with either chemisorbed oxygen, nitrogen, or sulphur exhibited higher contact strength on stoichiometric SiO2 than did clean copper. Since the surface density of states induced by these species on copper is similar, it appears that the strength of the interfacial bond can be related to the density of states on the metal surface.

Pepper, S. V.↗
NASA NTRS1978

Shear strength of metal - SiO2 contacts

The strength of the bond between metals and SiO2 is studied by measuring the static coefficient of friction of metals contacting alpha-quartz in ultrahigh vacuum. It was found that copper with either chemisorbed oxygen, nitrogen or sulphur exhibited higher contact strength on stoichiometric SiO2 than did clean copper. Since the surface density of states induced by these species on copper is similar, it appears that the strength of the interfacial bond can be related to the density of states on the metal surface.

Pepper, S. V.↗
DOE OSTI2025

Liquid-like dynamics in a solid-state lithium electrolyte

Superionic materials represent a regime intermediate between the crystalline and liquid states of matter. Despite the considerable interest in potential applications for solid-state batteries or thermoelectric devices, it remains unclear whether the fast ionic diffusion observed in superionic materials reflects liquid-like dynamics or whether the hops of mobile ions are inherently coupled to more conventional lattice phonons. Here we reveal a crossover from crystalline vibrations to relaxational dynamics of ionic diffusion in the superionic compound Li 6 PS 5 Cl, a candidate solid-state electrolyte. By combining inelastic and quasi-elastic neutron-scattering measurements with first-principles-based machine-learned molecular dynamics simulations, we found that the vibrational density of states in the superionic state strongly deviates from the quadratic behaviour expected from the Debye law of lattice dynamics. The superionic dynamics emerges from overdamped phonon quasiparticles to give rise to a linear density of states characteristic of instantaneous normal modes in the liquid state. Further, we showed that the coupling of lattice phonons with a dynamic breathing of the Li+ diffusion bottleneck enables an order-of-magnitude increase in diffusivity. Thus, our results shed insights into superionics for future energy storage and conversion technologies.

25 ENERGY STORAGE↗