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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Competing magnetic orders in quantum critical Sr 3 Ru 2 O 7

We investigated Sr 3 RuO 7 , a quantum critical metal that shows a metamagnetic quantum phase transition and electronic nematicity, through density functional calculations. These predict a ferromagnetic ground state in contrast to the experimentally observed paramagnetism, raising the question of competing magnetic states and associated fluctuations that may suppress magnetic order. We did a search to identify such low-energy antiferromagnetically ordered metastable states. We find that the lowest-energy antiferromagnetic state has a striped order. This corresponds to the E-type order that has been shown to be induced by Mn alloying. We also note significant transport anisotropy in this E-type ordered state. Furthermore, these results are discussed in relation to experimental observations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Optical telecommunications-band clock based on neutral titanium atoms

Here, we propose an optical clock based on ultranarrow transitions in neutral titanium, which exhibit small blackbody radiation and quadratic Zeeman shifts and have wavelengths in the S-, C-, and L-telecommunications fiber bands, allowing for integration with robust laser technology. We calculate relevant properties using a high-precision relativistic hybrid method that combines configuration interaction and coupled-cluster approaches. To identify magic wavelengths, we have completed the largest-to-date direct dynamical polarizability calculations. Finally, we identify challenges that arise from magnetic dipole-dipole interactions and describe an approach to overcome them. A telecommunications-band atomic frequency standard will aid the deployment of optical clock networks and clock comparisons over long distances.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Temperature-dependent cavity swelling in dual-ion irradiated Fe and Fe-Cr ferritic alloys

Fe-Cr ferritic-martensitic (FM) steels are promising structural material candidates for fusion and advanced fission reactors due to their attractive mechanical properties and volumetric swelling resistance. However, significant discrepancies exist regarding the effect of solutes and irradiation temperature on cavity swelling under ion versus neutron irradiation conditions. In this study, simultaneous dual ion irradiations (8 MeV Ni 3+ ions and energy-degraded 3.5 MeV He 2+ ions) were used to quantify the cavity swelling behavior in ultra-high purity Fe and Fe-Cr alloys (3-14 wt.% Cr), Fe-10 wt.% Cr-780 wt.ppm C, and Eurofer97 FM steel. The irradiations were conducted over a wide temperature range (400-550°C) with a mid-range dose of ~30 displacements per atom (dpa) and 0.1 appm/dpa He implantation rate. Here, using state-of-the-art transmission electron microscopy (TEM), we reveal that pure Fe has a ~50°C lower peak swelling temperature difference than Fe-Cr alloys, which is attributed to higher vacancy mobility in pure Fe. Chromium solute appears to strongly suppress cavity swelling in Fe-Cr alloys for temperatures below ~470°C, but seems to have little effect or slightly enhances swelling above ~470°C. Cavities were observed in all the irradiated samples between 400-550°C. This indicates that the narrow temperature range of observable cavities reported in prior ion irradiated Fe-Cr ferritic alloy studies is likely an artifact associated with the use of low ion energies (<5 MeV), which leads to pronounced near-surface and implanted ion effects that suppress cavity swelling even at midrange depths (particularly at high temperatures).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Metal–insulator transition and low-density phases in a strongly-interacting two-dimensional electron system

Highlights: • Quantum phase transition observed in ultrahigh mobility SiGe/Si/SiGe quantum wells. • Metallic state observed in a strongly interacting spinless two-valley electron system. • Indication of band flattening at the Fermi level reported. • Transport evidence for a sliding two-dimensional quantum electron solid reported. We review recent experimental results on the metal–insulator transition and low-density phases in strongly-interacting, low-disordered silicon-based two-dimensional electron systems. Special attention is given to the metallic state in ultra-clean SiGe quantum wells and to the evidence for a flat band at the Fermi level and a quantum electron solid.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Hyperfine spectroscopy and laser cooling of the fermionic isotopes 47 Ti and 49 Ti

Here, we report on magneto-optical trapping of the two fermionic isotopes of atomic titanium, 47 Ti and 49 Ti . Unlike the even mass-number isotopes, which were recently laser cooled, 47 Ti and 49 Ti have nonzero nuclear spins and, consequently, their atomic levels are split by hyperfine structure. Combining and comparing theoretical calculations and atomic beam-spectroscopy measurements, we determine the hyperfine structures and isotope shifts of the 3⁢𝑑 2 ⁢4⁢𝑠 2 𝑎 3 ⁢𝐹 4 → 3⁢𝑑 2 ⁢( 3 𝑃)⁢4⁢𝑠⁢4⁢𝑝⁢( 3 𝑃 𝑜 ) 𝑦 5 ⁢𝐷$^o_4$ optical-pumping transition at optical wavelength 391 nm and the 3⁢𝑑 3 ⁢(4𝐹)⁢4⁢𝑠 𝑎 5 ⁢𝐹 5 → 3⁢𝑑 3 ⁢( 4 𝐹)⁢4⁢𝑝 𝑦 5 ⁢𝐺$^𝑜_6$ laser-cooling transition at wavelength 498 nm. With this information, we produce magneto-optical traps of both 47 Ti and 49 Ti by applying two additional tones of light to repump atoms to the maximum-spin states on the laser-cooling transition. Directly loading from the atomic flux of a titanium sublimation pump, we produce 47 Ti and 49 Ti traps with 731(190) and 1142(240) atoms, and with lifetimes of 330⁢(15) and 310⁢(8)⁢ ms, respectively.

atomic spectra↗
DOE OSTI2026

Data from Stewart et al. 2026 "Organic Colloid Composition in Variable-Redox Porewaters within a Mountainous Floodplain"

Redox gradients, often driven by changes in sediment moisture levels in porous, heterogeneous groundwater systems, create dynamic conditions that may promote the production and transport of colloids within natural waters. While much research has focused on the inorganic composition of colloids, the organic composition remains less well understood. Organic matter (OM) in colloids may associate with minerals, complex metal ions, and serve as an electron donor for microbial respiration; therefore, its composition is of high interest. We examined the composition of porewater OM along a redox gradient in a riparian soil located along the Slate River in Crested Butte, Colorado, USA as a function of depth (90, 130, 200, and 350 cm below ground surface). All depths were oxic to suboxic, except 200 cm, where the products of iron and sulfate reduction were observed concomitant with an increase in dissolved and/or colloidal OM, pH, alkalinity, and conductivity. We investigated the composition of porewater using correlated scanning transmission X-ray microscopy and transmission electron microscopy. We observed a change in the OM chemistry from carboxylate-rich at the 200 cm depth (where it was also enmeshed with non-crystalline iron) to phenol- and substituted-aromatic-rich at other depths. Radiocarbon dating revealed carbon in porewater at 200 cm was younger than depths above and below. Soil porewater can flow down into the underlaying gravel bed during baseflow conditions, thus we speculate whether riparian porewater could transport iron- and carboxylate-rich organic colloids into surrounding surface waters through the gravel bed conduit. This data package includes geochemical data (.csv) as a function of depth from porewaters in OBJ1. Measurements included are pH, conductivity, TOC, Fe concentration, sulfate concentration, dissolved oxygen. Additionally radiocarbon dating age of carbon in samples is provided. Additionally, this dataset contains metadata files (.csv) describing the methods, file contents, and column headers.

alpine floodplain↗
DOE OSTI2020

Spectral weight reduction of two-dimensional electron gases at oxide surfaces across the ferroelectric transition

The discovery of a two-dimensional electron gas (2DEG) at the LaAlO 3 /SrTiO 3 interface has set a new platform for all-oxide electronics which could potentially exhibit the interplay among charge, spin, orbital, superconductivity, ferromagnetism and ferroelectricity. In this work, by using angle-resolved photoemission spectroscopy and conductivity measurement, we found the reduction of 2DEGs and the changes of the conductivity nature of some ferroelectric oxides including insulating Nb-lightly-substituted KTaO 3 , BaTiO 3 (BTO) and (Ca,Zr)-doped BTO across paraelectric-ferroelectric transition. We propose that these behaviours could be due to the increase of space-charge screening potential at the 2DEG/ferroelectric regions which is a result of the realignment of ferroelectric polarisation upon light irradiation. This finding suggests an opportunity for controlling the 2DEG at a bare oxide surface (instead of interfacial system) by using both light and ferroelectricity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Low Noise Frequency-Domain Multiplexing of TES Bolometers Using SQUIDs at Sub-Kelvin Temperature

Digital Frequency-Domain Multiplexing (DfMux) is a technique that uses MHz superconducting resonators and Superconducting Quantum Interference Device (SQUID) arrays to read out sets of transition edge sensors. DfMux has been used by several Cosmic Microwave Background experiments, including most recently POLARBEAR-2 and SPT-3 G with multiplexing factors as high as 68, and is the baseline readout technology for the planned satellite mission LiteBIRD. Here, we present recent work focused on improving DfMux readout noise, reducing parasitic impedance, and improving sensor operation. We have achieved a substantial reduction in stray impedance by integrating the sensors, resonators, and SQUID array onto a single-carrier board operated at 250 mK. This also drastically simplifies the packaging of the cryogenic components and leads to better-controlled crosstalk. We demonstrate a low readout noise level of 8.6 pA/Hz1 1/2 , which was made possible by operating the SQUID array at a reduced temperature and with a low dynamic impedance. This is a factor of two improvement compared to the achieved readout noise level in currently operating Cosmic Microwave Background experiments using DfMux and represents a critical step toward maturation of the technology for the next generation of instruments.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Defect enhancement of Er emission in single crystal Er 2 O 3

We report observations of crystal defect induced modifications in the laser-excited Er 3+ photoluminescence spectra of single-crystal Er 2 O 3 thin films. These include marked enhancement of transition intensities known to be weak or nonexistent in as-grown samples. In this Letter, we examine the temperature and defect density dependence of the measurements and suggest photophysical processes that may account for these unexpected results.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Measurement of 𝐷-line energies in sodiumlike Ir

We report measurements of the 𝐷 1 and 𝐷 2 transition energies in Na-like Ir (Ir 66+ ). The 𝐷 1 3⁢𝑠−3⁢𝑝 1/2 transition energy, measured in the extreme ultraviolet (EUV) region at 169.977 ± 0.005 eV with a relative uncertainty of 29 ppm, represents one of the most precise 𝐷-line energy measurements to date for high atomic numbers 𝑍 ≥ 30. The 𝐷 2 3⁢𝑠−3⁢𝑝 3/2 transition energy, measured in the x-ray region, is 621.11 ± 0.06 eV. Therefore, there is a fine-structure separation of 451.13 ± 0.06 eV for the Na-like Ir 3⁢𝑝 levels. We present theoretical calculations of these energies using quantum electrodynamic-extended relativistic many-body perturbation theory and multiple-configuration Dirac-Hartree-Fock methods, and discuss the discrepancies between experimental and theoretical values. The prospect of determining the absolute nuclear charge radii of heavy elements, including rare isotopes, from these measurements is explored.

Atomic spectra↗
DOE OSTI2023

Electronic signatures of successive itinerant, antiferromagnetic transitions in hexagonal La 2 Ni 7

We use high-resolution angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) calculations to study the electronic and magnetic properties of La 2 Ni 7 , an itinerant magnetic system with a series of three magnetic transition temperatures upon cooling, which end in a small moment antiferromagnetic (smAFM) ground state. Our APRES data reveal several electron and hole pockets that have hexagonal symmetry near the Γ point. We observe significant reconstruction of the band structure upon successive magnetic transitions at T 1 ~ 61 K, T 2 ~ 57 K and T 3 ~ 42 K. Several features observed in ARPES data were reasonably well reproduced by DFT calculations, while others were not. In particular, the flat band near E f predicted by DFT in AFM state, was seemingly absent in ARPES data. Our results detail the effects of magnetic ordering on the electronic structure in a Ni-based small moment antiferromagnet and highlight challenges of current computational methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Ligand Hole Driven Metal–Insulator Transition Exemplified in a Layered Transition Metal Oxide

The interplay of cooperative Jahn–Teller (JT) distortions and charge-disproportionation (CD) with a strong electronic correlation in transition metal oxides leads to structural symmetry breaking. Both JT and CD often manifest in the form of significant modifications in electronic and structural properties such as band splitting, metal–insulator transitions (MIT), and enhanced electron lattice interactions. Notably, the charge-disproportionation is a key electronic feature that drives the MIT. Here, we demonstrate and quantify it using first-principles calculations combining density-functional theory, dynamical mean-field theory, and spin–lattice Monte Carlo simulations. Taking Ca 2 FeMnO 6 as a prototypical example of a correlated oxide, our ab initio study shows that MIT in Ca 2 FeMnO 6 arises from the partial localization of oxygen ligand holes at alternate Fe sites that control both charge and magnetic ordering. Interestingly, the band gap was found to be fundamentally controlled by the strength of the charge-transfer energy and not by the Mott–Hubbard interactions. The novel physics and insights presented in this work reveal promising routes for tuning the electronic functionality in transition-metal oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The Dynamics of Oxygen Ion Exchange in Epitaxial Strontium Cobaltite Bilayers

Abstract The exchange of ions across interfaces is key to the field of iontronics, where the properties of the device can be altered by the local ion concentration. This study investigates a complex oxide system where structural and electronic phase transitions can be driven by changes in the concentration of oxygen ions. In situ coherent X‐ray studies are conducted on epitaxial bilayers of insulating SrCoO 2.5 and metallic SrCoO 3 − δ . The diffusion of oxygen ions across the bilayer is studied with X‐ray photon correlation spectroscopy to capture the dynamical behavior of the interface in reducing and oxidizing environments. The behavior is strongly asymmetric, with much slower dynamics appearing in reducing versus oxidizing environments. According to the correlation functions determined from different points in reciprocal space, this study finds that the dynamics near the center of the SrCoO 2.5 crystal are generally similar to those near the heterointerfaces. The results suggest that the interface is stable and reversible, making SrCoO x a model system for the study of iontronic behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Rovibronic molecular line list for the $N_2(C^3Π_u–B^3Π_g)$ second positive system

Here, a line list for the N second positive system, $B^3Π_g—C^3Π_u$, has been compiled using the PGOPHER spectral simulation software. The line list extends the number of vibrational states of the $B^3Π_g$ up to v=29 and a maximum rotational state of J=150 for simulation temperatures up to 7000 K. New electronic–vibrational transition moments were calculated using refined potential energy curves and a transition dipole moment with the DUO software. Comparisons to experimental data and the SPECAIR software have been used to validate the new line list. The results are available in ASCII ExoMol .state and .trans files and as a PGOPHER input file for use in spectral analysis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Density Functional Theory Study of Controllable Optical Absorptions and Magneto-Optical Properties of Magnetic CrI 3 Nanoribbons: Implications for Compact 2D Magnetic Devices

A chromium triiodide (CrI 3 ) monolayer has an interesting ferromagnetic ground-state. In this work, we calculate band structures and magnetic moments of tensile-strained and bent zigzag CrI 3 nanoribbons with density functional theory. The edge iodine atoms form flat low-lying conduction bands and couple with chromium atoms ferromagnetically, while the non-edge iodine atoms weakly couple antiferromagnetically. Narrow CrI 3 nanoribbons have two locally stable magnetic moment orientations, namely out-of-plane and in-plane (along the nanoribbon periodic direction) configurations. This enables four magnetization states in CrI 3 nanoribbons, including two out-of-plane ones (up and down) and two in-plane ones (forward and backward along the nanoribbon periodical direction), increasing the operating controllability. Based on the one-dimensional Ising spin chain model, the spin correlation length of the narrow CrI 3 nanoribbon is estimated as about 10 Å at its estimated Curie temperature of 27 Kelvin, which is lower than the measured 45 Kelvin of the monolayer CrI 3 . The optical absorption and magneto-optical properties of CrI 3 nanoribbons are investigated with many-body perturbation GW-BSE (Bethe-Salpeter equation), including magnetic dichroism, Faraday and magneto-optical Kerr effects. Here, the low-energy dark excitons are mainly from transitions between electrons and holes with unlike spins and are non-Frenkel-like, while the bright excitons have mixed spin configurations. The intrinsic lifetime of excitons can be over one nanosecond, suitable for quantum information processes. Tensile strains and bending manifestly modulate the absorption spectra and magneto-optical properties of CrI 3 nanoribbons within a technologically important photon energy-range of ~1.0-2.0 eV. The CrI 3 nanoribbons can be used in 1D or 2D magnetic storage nanodevices, tunable magnetic optoelectronics, and spin-based quantum information controls.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Ultrafast Electron Transfer in Au-Cyanobacteria Hybrid for Solar to Chemical Production

The rise of inorganic-biohybrid organisms for solar-to-chemical production has spurred mechanistic investigations into the dynamics of the biotic-abiotic interface to drive the development of next-generation hybrid systems. The model system, cyanobacteria-gold nanoparticle hybrids, combines a light harvester with a photosynthetic bacterium to drive the reduction of CO2 to glycerol with improved efficiency and increased glycerol production by 14.6%, in comparison to cyanobacteria only. In this work, we report insights into this unique photochemical behavior and propose a charge-transfer pathway from Au nanoparticle to cyanobacteria. Transient absorption (TA) spectroscopy revealed that photoexcited electron transfer rates are on the order of a few ps to the potential electron acceptor in photosystem II. This work represents a promising platform to utilize a conventional spectroscopic methodology to extract insights from more complex biotic-abiotic hybrid systems.

charge transfer↗
DOE OSTI2025

TiSe 2 is a band insulator created by lattice fluctuations, not an excitonic insulator

TiSe 2 is a narrow-gap insulator with a rich array of unique properties. In addition to being a superconductor under certain modifications, it is commonly thought to be a rare realisation of an excitonic insulator. Below 200 K, TiSe 2 undergoes a transition from a high-symmetry ($P\bar{3}m1$) phase to a low-symmetry ($P\bar{3}c1$) charge density wave (CDW). Here we establish that it is indeed an insulator in both $P\bar{3}m1$ and $P\bar{3}c1$ phases. However, the insulating state is driven not by excitonic effects but by symmetry-breaking. In the CDW phase it is static. At high temperature, thermally driven instantaneous deviations from $P\bar{3}m1$ break the symmetry on the characteristic time scale of a phonon. Even though the time-averaged lattice structure assumes $P\bar{3}m1$ symmetry, the time-averaged energy band structure is closer to the CDW phase - a rare instance of a metal-insulator transition induced by dynamical symmetry breaking. We establish these conclusions from quasiparticle self-consistent GW (QSGW) and many-body calculations (QS$G\widehat{W}$), in combination with molecular dynamics simulations to capture the effects of thermal disorder. The many-body theory includes explicitly ladder diagrams in the polarizability, which incorporates excitonic effects in an ab initio manner. We find that the excitonic modification to the potential is weak, ruling out the possibility that TiSe 2 is an excitonic insulator.

36 MATERIALS SCIENCE↗