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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Bi-directional tuning of thermal transport in SrCoO x with electrochemically induced phase transitions

Unlike the wide-ranging dynamic control of electrical conductivity, there does not exist an analogous ability to tune thermal conductivity by means of electric potential. The traditional picture assumes that atoms inserted into a material’s lattice act purely as a source of scattering for thermal carriers, which can only reduce thermal conductivity. In contrast, here we show that the electrochemical control of oxygen and proton concentration in an oxide provides a new ability to bi-directionally control thermal conductivity. On electrochemically oxygenating the brownmillerite SrCoO 2.5 to the perovskite SrCoO 3–δ , the thermal conductivity increases by a factor of 2.5, whereas protonating it to form hydrogenated SrCoO 2.5 effectively reduces the thermal conductivity by a factor of four. This bi-directional tuning of thermal conductivity across a nearly 10 ± 4-fold range at room temperature is achieved by using ionic liquid gating to trigger the ‘tri-state’ phase transitions in a single device. We elucidated the effects of these anionic and cationic species, and the resultant changes in lattice constants and lattice symmetry on thermal conductivity by combining chemical and structural information from X-ray absorption spectroscopy with thermoreflectance thermal conductivity measurements and ab initio calculations. This ability to control multiple ion types, multiple phase transitions and electronic conductivity that spans metallic through to insulating behaviour in oxides by electrical means provides a new framework for tuning thermal transport over a wide range.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A V 3 Sb 5 kagome superconductors

Here, the recent discovery of the AV 3 Sb 5 (A = K, Rb, Cs) kagome superconductors launched a growing field of research investigating the interplay between superconductivity and charge-density wave order in kagome metals. Specifically, the AV 3 Sb 5 family of materials naturally exhibits a Fermi level close to the Van Hove singularities associated with the saddle points formed from the prototypical kagome band structure. The charge-density wave and superconducting states that form within the kagome networks of these compounds exhibit a number of anomalous properties reminiscent of theoretical predictions of exotic states in kagome metals tuned close to their Van Hove fillings. In this Review, we discuss the key structural and electronic features of AV 3 Sb 5 compounds and survey the status of investigations of their unconventional electronic phase transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Similarity law and frequency scaling in low-pressure capacitive radio frequency plasmas

We verify the similarity law (SL) and show a violation of frequency scaling (f-scaling) in low-pressure capacitive radio frequency (rf) plasmas via fully kinetic particle-in-cell simulations. The SL scaling relations for electron density and electron power absorption are first confirmed in similar rf discharges. Based on these results, with only the driving frequency varied, the f-scaling for electron density is also validated, showing almost the same trend as the SL scaling, across most of the frequency regime. However, violations of the f-scaling are observed at lower frequencies, which are found to be relevant to the electron heating mode transition from stochastic to Ohmic heating. Electron kinetic invariance is illustrated for the SL and f-scaling being valid, respectively, whereas the electron kinetic variation is observed when the f-scaling is violated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Quasi-deterministic localization of Er emitters in thin film TiO 2 through submicron-scale crystalline phase control

With their shielded 4f orbitals, rare-earth ions (REIs) offer optical and electron spin transitions with good coherence properties even when embedded in a host crystal matrix, highlighting their utility as promising quantum emitters and memories for quantum information processing. Among REIs, trivalent erbium (Er 3+ ) uniquely has an optical transition in the telecom C-band, ideal for transmission over optical fibers, making it well suited for applications in quantum communication. The deployment of Er 3+ emitters into a thin film TiO 2 platform has been a promising step toward scalable integration; however, like many solid-state systems, the deterministic spatial placement of quantum emitters remains an open challenge. Here, we investigate laser annealing as a means to locally tune the optical resonance of Er 3+ emitters in TiO 2 thin films on Si. Using both nanoscale x-ray diffraction measurements and cryogenic photoluminescence spectroscopy, we show that tightly focused below-gap laser annealing can induce anatase to rutile phase transitions in a nearly diffraction-limited area of the films and improve local crystallinity through grain growth. As a percentage of Er:TiO 2 is converted to rutile, the Er 3+ optical transition blueshifts by 13 nm. We explore the effects of changing laser annealing time and show that the amount of optically active Er:rutile increases linearly with laser power. We additionally demonstrate local phase conversion on microfabricated Si structures, which holds significance for quantum photonics.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Mixed stochastic-deterministic density functional theoretic decomposition of Kubo–Greenwood conductivities in the projector augmented wave formalism

Pairing the accuracy of the Kohn–Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic density functional theory (mDFT) achieves a favorable computational scaling with system sizes and electronic temperatures. We employ the recently developed mDFT formalism to investigate the dynamic charge-transport properties of systems in the warm dense matter regime. The optical conductivity spectra are computed for single- and multi- component mixtures of carbon, hydrogen, and beryllium using two complementary approaches: Kubo–Greenwood in the mDFT picture and real-time time-dependent mDFT. We further devise a decomposition of the Onsager coefficients leading up to the Kubo–Greenwood spectra to exhibit contributions from the deterministic, stochastic, and mixed electronic state transitions at different incident photon energies.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The 2023 terahertz science and technology roadmap

Abstract Terahertz (THz) radiation encompasses a wide spectral range within the electromagnetic spectrum that extends from microwaves to the far infrared (100 GHz–∼30 THz). Within its frequency boundaries exist a broad variety of scientific disciplines that have presented, and continue to present, technical challenges to researchers. During the past 50 years, for instance, the demands of the scientific community have substantially evolved and with a need for advanced instrumentation to support radio astronomy, Earth observation, weather forecasting, security imaging, telecommunications, non-destructive device testing and much more. Furthermore, applications have required an emergence of technology from the laboratory environment to production-scale supply and in-the-field deployments ranging from harsh ground-based locations to deep space. In addressing these requirements, the research and development community has advanced related technology and bridged the transition between electronics and photonics that high frequency operation demands. The multidisciplinary nature of THz work was our stimulus for creating the 2017 THz Science and Technology Roadmap (Dhillon et al 2017 J. Phys. D: Appl. Phys. 50 043001). As one might envisage, though, there remains much to explore both scientifically and technically and the field has continued to develop and expand rapidly. It is timely, therefore, to revise our previous roadmap and in this 2023 version we both provide an update on key developments in established technical areas that have important scientific and public benefit, and highlight new and emerging areas that show particular promise. The developments that we describe thus span from fundamental scientific research, such as THz astronomy and the emergent area of THz quantum optics, to highly applied and commercially and societally impactful subjects that include 6G THz communications, medical imaging, and climate monitoring and prediction. Our Roadmap vision draws upon the expertise and perspective of multiple international specialists that together provide an overview of past developments and the likely challenges facing the field of THz science and technology in future decades. The document is written in a form that is accessible to policy makers who wish to gain an overview of the current state of the THz art, and for the non-specialist and curious who wish to understand available technology and challenges. A such, our experts deliver a ‘snapshot’ introduction to the current status of the field and provide suggestions for exciting future technical development directions. Ultimately, we intend the Roadmap to portray the advantages and benefits of the THz domain and to stimulate further exploration of the field in support of scientific research and commercial realisation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Three-Qubit Encoding in Ytterbium-171 Atoms for Simulating 1+1D Quantum Chromodynamics

Simulating nuclear matter described by quantum chromodynamics using quantum computers is notoriously inefficient because of the assortment of quark degrees of freedom such as matter/antimatter, flavor, color, and spin. Here, we propose to address this resource efficiency challenge by encoding three qubits within individual ytterbium-171 atoms of a neutral atom quantum processor. The three qubits are encoded in three distinct sectors: an electronic “clock” transition, the spin-1/2 nucleus, and the lowest two motional states in one radial direction of the harmonic trapping potential. We develop a family of composite sideband pulses and demonstrate a universal gate set and readout protocol for this three-qubit system. We then apply it to single-flavor quantum chromodynamics in 1+1D axial gauge for which the three qubits directly represent the occupancy of quarks in the three colors. We show that two atoms are sufficient to simulate both vacuum persistence oscillations and a screened hadron-number transition. We consider resource requirements and connections to error detection/correction. Our work is a step toward resource-efficient digital simulation of nuclear matter and opens new opportunities for versatile qubit encoding in neutral atom quantum processors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Impact of Tiny Fermi Pockets with Extremely High Mobility on the Hall Anomaly in the Kagome Metal CsV 3 ⁢Sb 5

The kagome metal CsV 3 ⁢Sb 5 exhibits an unusual charge-density-wave (CDW) order, where the emergence of loop current order that breaks time-reversal symmetry (TRS) has been proposed. A key feature of this CDW phase is a nonmonotonic Hall effect at low fields, often attributed to TRS breaking. However, its origin remains unclear. Here, we conduct comprehensive magnetotransport measurements on CsV 3 ⁢Sb 5 and, through mobility spectrum analysis, identify the formation of tiny Fermi pockets with extremely high mobility below the CDW transition. Furthermore, electron irradiation experiments reveal that the nonmonotonic Hall effect is significantly suppressed in samples with reduced mobility, despite no substantial change in the electronic structure. In conclusion, these results indicate that the nonmonotonic Hall effect originates from these tiny Fermi pockets with high mobility carriers rather than anomalous Hall mechanisms, providing new insights into understanding the Hall anomaly in this kagome system.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Resonance Ionization Spectroscopy Experiment at Facility for Rare Isotope Beams

This manuscript reports on the commissioning of the Resonance Ionization Spectroscopy Experiment (RISE) at the BEam COoler and LAser spectroscopy (BECOLA) facility at Facility for Rare Isotope Beams (FRIB). The instrument implements the collinear resonance ionization spectroscopy technique for sensitive measurements of isotope shifts and hyperfine structure of short-lived isotopes produced at FRIB. The existing BECOLA beamline was extended to integrate an electrostatic ion-beam bender and an ion detector at ultrahigh vacuum. An injection-seeded titanium-sapphire laser and a multiharmonic pulsed neodymium-doped yttrium aluminum garnet laser were installed to perform resonant excitation and selective ionization. Commissioning tests were performed to demonstrate the capabilities of the instrument by measuring the hyperfine structure of stable 27 Al produced in an offline ion source. The RISE instrument is ready and operational for future studies of short-lived isotopes at FRIB.

Atomic spectra↗
DOE OSTI2025

Precision measurement of lifetime and branching ratios of the 4⁢𝑓 13⁡ 5⁢𝑑⁢6⁢𝑠 1 ⁢[5/2] 5/2 state in Yb + ions

We report spectroscopic and time-resolved experimental observations to characterize the [Xe]⁢4⁢𝑓 13 ⁡( 2 𝐹$^𝑜_{5/2}$)⁢5⁢𝑑⁢6⁢𝑠⁡( 1 𝐷)⁢ 1 ⁢[5/2]$^𝑜_{5/2}$ state in 172 Yb + ions. We access this state from the metastable 4⁢𝑓 14 ⁡5⁢𝑑⁡( 2 𝐷 3/2,5/2 ) manifold and observe an unexpectedly long lifetime of 𝜏 = 37.9⁢(9) ⁢µ⁢s that allows visible Rabi oscillations and resolved-sideband spectroscopy. Using a combination of coherent population dynamics, high-fidelity detection and heralded state preparation, and optical pumping methods, we measure the branching ratios to the 2 𝐷 3/2 , 2 𝐷 5/2 , and 2 𝑆 1/2 states to be 0.359⁢(2), 0.639(2), and 0.0023⁢(16), respectively. The branching ratio to the 4⁢𝑓 13⁡ 6⁢𝑠 2 ⁡( 2 𝐹 7/2 ) is compatible with zero within our experimental resolution. We also report measurements of Landé 𝑔-factor of the 1 ⁢[5/2]$^𝑜_{5/2}$ state. Further, the branching ratio of the 2 𝐷 5/2 to 2 𝑆 1/2 decay in 172 Yb + was measured to be 0.188(3), improving its relative uncertainty by an order of magnitude. Our measurements provide experimental benchmarks for better understanding the atomic structure of Yb + ions, which still lacks accurate numerical descriptions, and the use of high-lying excited states for partial detection and qubit manipulation in the omg architecture.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Fundamental limitations on photoisomerization from thermodynamic resource theories

Small, out-of-equilibrium, and quantum systems defy simple thermodynamic expressions. Such systems are exemplified by molecular switches, which exchange heat with a bath. These molecules can photoisomerize, or change conformation, or switch, on absorbing light. The photoisomerization probability depends on kinetic details that couple the molecule’s energetics to its dissipation. Therefore, a simple, general, thermodynamic-style bound on the photoisomerization probability seems out of reach. We derive such a bound using a resource theory. The resource-theory framework is a set of mathematical tools, developed in quantum information theory, used to generalize thermodynamics to small and quantum settings. From this toolkit has been derived a generalization of the second law, the thermomajorization preorder. We use thermomajorization to upper-bound the photoisomerization probability. Then, we compare the bound with an equilibrium prediction and with a Lindbladian model. We identify a realistic parameter regime in which the Lindbladian evolution saturates the thermomajorization bound. We also quantify the energy coherence in the electronic degree of freedom, and we argue that this coherence cannot promote photoisomerization. Overall, this work illustrates how quantum-information-theoretic thermodynamics can elucidate complex quantum processes in nature, experiments, and synthetics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Nuclear deformation as a source of the nonlinearity of the King plot in the Yb + ion

We perform atomic relativistic many-body calculations of the field isotope shifts and calculations of corresponding nuclear parameters for all stable even-even isotopes of the Yb + ion. We demonstrate that if we take nuclear parameters of the Yb isotopes from a range of the state of the art nuclear models, which all predict strong quadrupole nuclear deformation, and then calculate nonlinearity of the King plot caused by the difference in the deformation in different isotopes, the result is consistent with the nonlinearity observed in the experiment. In conclusion, the changes of nuclear rms radius between isotopes extracted from experiment are consistent with those obtained in the nuclear calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Toward witnessing molecular exciton entanglement from spectroscopy

Entanglement is a defining feature of quantum mechanics that can be a resource in engineered and natural systems, but measuring entanglement in experiment remains elusive especially for large chemical systems. Most practical approaches require determining and measuring a suitable entanglement witness which provides some level of information about the entanglement structure of the probed state. A fundamental quantity of quantum metrology is the quantum Fisher information (QFI), which is a rigorous witness of multipartite entanglement that can be evaluated from linear response functions for certain states. Here, in this paper, we explore measuring the QFI of molecular exciton states of the first-excitation subspace from spectroscopy. In particular, we utilize the fact that the linear response of a pure state subject to a weak electric field over all possible driving frequencies encodes the variance of the collective dipole moment in the probed state, which is a valid measure for QFI. The systems that are investigated include the molecular dimer, N-site linear aggregate with nearest-neighbor coupling, and N-site circular aggregate, all modeled as a collection of interacting qubits. Our theoretical analysis shows that the variance of the collective dipole moment in the brightest dipole-allowed eigenstate is the maximum QFI. The optical response of a thermally equilibrated state in the first-excitation subspace is also a valid QFI. Theoretical predictions of the measured QFI for realistic linear dye aggregates as a function of temperature and energetic disorder due to static variations of the host matrix show that two- to three-partite entanglement is realizable. This paper lays some groundwork and inspires measurement of multipartite entanglement of molecular excitons with ultrafast pump-probe experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Simulations for x-ray imaging of wave-packet dynamics

Previous work on imaging wave-packet dynamics with x-ray scattering revealed that the scattering patterns deviate substantially from the notion of instantaneous momentum density of the wave packet. Here we show that scattering patterns can provide clear insights into the electron wave-packet dynamics if the final state of the scattered electron and the scattered photon momentum are determined simultaneously. The scattering probability is shown to be proportional to the modulus square of the Fourier transform of the instantaneous electronic spatial wave function weighted by the final state of the electron. Several cases for the choice of final state of the electron are explored. First, the case where the final state can be measured up to a given principal quantum number n and orbital angular momentum l are presented. Next, the case where the final states can only be determined up to a given energy is discussed. Lastly, the case of an initial wave packet consisting of a large amount of a known stationary state and a small amount of an unknown stationary state is examined. The scattering profile is used to determine the properties of the unknown state in the wave packet.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Fluorescence-mediated postcollision interaction in x-ray photoionization of the Xe 𝐾 edge

Postcollision interaction (PCI) in near-threshold photoionization of the K shell of atomic Xe is investigated with hard-x-ray synchrotron radiation. Applying Auger electron spectroscopy, line-shape distortion is monitored in the K-L 2 → L 2 M 4,5 M 4,5 decay channel, where the initial K-L 2 (Kα 2 ) x-ray-emission step mediates the emission of the two continuum electrons. The K-edge result is compared to similar data obtained on direct L 2 M 4,5 M 4,5 decay at the L 2 edge without x-ray-emission. In conclusion, it is found that the evolution of the PCI shift with excess photon energy is very similar at both edges, but a subtle decrease in the PCI shift is observable at the K edge due to the effect of the ultrafast x-ray emission step delaying the PCI energy exchange by a few attoseconds.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Robust Millisecond Coherence Times of Erbium Electron Spins

Erbium doped solids are prime candidates for quantum memories in optical quantum networks given their telecom-compatible photon emission. An electron spin of erbium with millisecond coherence time is desirable for generating remote entanglement between adjacent quantum network nodes. Here, in this study, we report GHz-range electron spin transitions of 167 Er 3+ in yttrium oxide (Y 2 O 3 ) matrix with coherence times that are consistently longer than a millisecond. By polarizing para magnetic impurity spins we achieve a spin T 2 up to 1.46 ms, and up to 7.1 ms after dynamical decoupling. These coherence lifetimes are among the longest found for erbium in crystalline matrices despite the presence of host nuclear spins. We further enhance the coherence time beyond conventional dynamical decoupling, using customized sequences to simultaneously mitigate spectral diffusion and dipolar interactions. Our study not only establishes 167 Er 3+ : Y 2 O 3 as a significant quantum memory platform but also provides a guideline for engineering long-lived erbium spins in a variety of host materials for quantum technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗