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At least 613 records · Page 34

All sources NASA NTRS DOE OSTI

DOE OSTI2016

A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO –

The observation of the gaseous UFO – anion is reported, which is investigated using photoelectron spectroscopy and relativisitic ab initio calculations. Two strong photoelectron bands are observed at low binding energies due to electron detachment from the U-7sσ orbital. Numerous weak detachment bands are also observed due to the strongly correlated U-5f electrons. The electron affinity of UFO is measured to be 1.27(3) eV. High-level relativistic quantum chemical calculations have been carried out on the ground state and many low-lying excited states of UFO to help interpret the photoelectron spectra and understand the electronic structure of UFO. The ground state of UFO – is linear with an O–U–F structure and a 3 H 4 spectral term derived from a U 7sσ 2 5fφ 1 5fδ 1 electron configuration, whereas the ground state of neutral UFO has a 4 H 7/2 spectral term with a U 7sσ 1 5fφ 1 5fδ 1 electron configuration. Strong electron correlation effects are found in both the anionic and neutral electronic configurations. In the UFO neutral, a high density of electronic states with strong configuration mixing is observed in most of the scalar relativistic and spin-orbit coupled states. In conclusion, the strong electron correlation, state mixing, and spin-orbit coupling of the electronic states make the excited states of UFO very challenging for accurate quantum chemical calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

Quantifying pH buffering capacity in acidic, organic-rich Arctic soils: Measurable proxies and implications for soil carbon degradation

Dynamic pH change promoted by biogeochemical reactions in Arctic tundra soils can be a major control on the production and release of CO 2 and CH 4 , which contribute to rising global temperatures. Large quantities of soil organic matter (SOM) in these soils are susceptible to microbial decomposition, leading to pH changes during permafrost thaw. Soil pH buffering capacity (β) modulates the extent of pH change but has not been thoroughly studied and represented in predictive ecosystem scale biogeochemical models in Arctic tundra soils. In this study, we generated titration curves for 21 acidic tundra soils from three Arctic sites across northern Alaska, United States of America. Geochemical and hydrological soil properties were evaluated, and correlations with β were developed. Strong correlations between β and both gravimetric water content (Θ g ) (R 2 = 0.847, p < 0.001) and soil water retention (SWR) (R 2 = 0.849, p = 0.001) indicate that the ability of soil to retain water could be associated with its buffering properties. Correlations between β and soil organic carbon (SOC) and cation exchange capacity (CEC) were also explored, and relationships to SWR are discussed. These correlations were then used with existing soil databases reporting SOC, CEC, and SWR to estimate β across Alaska soils. We further demonstrated the quantitative relationships between β and the simulated rates of biogeochemical reactions and show that lower β leads to higher soil pH and more CH 4 production. Overall, our study provides simple proxies for β in Arctic soils and highlights the importance and implications of representing soil buffering in predictive models, thereby enabling quantitative coupling between pH dynamics associated with biogeochemical reactions. Integrating β into predictive models of Arctic biogeochemical cycling may reduce model uncertainty and further our understanding of permafrost SOM degradation accelerated by warming.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Mineral Protection and Resource Limitations Combine to Explain Profile-Scale Soil Carbon Persistence

The fate of soil carbon (C) is largely controlled by microbial oxidation of organic matter (OM), which is constrained by a variety of mechanisms. OM association with soil minerals provides pronounced protection against microbial decomposition. However, factors such as climate, occlusion, and resource limitations also contribute to OM preservation. Here, we explore the factors explaining C distribution and age within an upland rainforest soil in Hawai'i, a site with abundant preferential flow paths (PFPs) and high short-range order (SRO) mineral content. We characterized lateral and vertical changes in Δ 14 C, SRO mineral content, C-functional group chemistry, and microbial community composition to elucidate the contributions of multiple protection mechanisms to OM preservation. Consistent with our expectation, SRO mineral content and Δ 14 C were strongly correlated (R 2 = 0.95), indicating strong mineral protection of OM throughout the profile. Surprisingly, distance from PFP was also a significant predictor of Δ 14 C and improved model fit, particularly in the shallow horizons (R 2 = 0.97). Elevated C/N ratios, decreased microbial abundance, and greater SRO mineral content suggest nitrogen limitations and enhanced mineral protection constrain OM turnover with distance from PFPs in deep, subsurface mineral horizons. Steady microbial abundance, increasing putative anaerobe abundance, and changes in C-functional group chemistry indicate oxygen limitations constrain OM turnover in the matrix of shallow mineral horizons. Given that oxygen and nutrient limitations contribute to OM preservation in this high SRO system—an exemplar of mineral protection—resource limitations may play an even more important role in OM preservation in other well-structured soils.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Electronic structure and correlations in planar trilayer nickelate Pr 4 Ni 3 O 8

The discovery of superconductivity in planar nickelates raises the question of how the electronic structure and correlations of Ni 1+ compounds compare to those of the Cu 2+ cuprate superconductors. Here, we present an angle-resolved photoemission spectroscopy (ARPES) study of the trilayer nickelate Pr 4 Ni 3 O 8 , revealing a Fermi surface resembling that of the hole-doped cuprates but with critical differences. Specifically, the main portions of the Fermi surface are extremely similar to that of the bilayer cuprates, with an additional piece that can accommodate additional hole doping. We find that the electronic correlations are about twice as strong in the nickelates and are almost k-independent, indicating that they originate from a local effect, likely the Mott interaction, whereas cuprate interactions are somewhat less local. Nevertheless, the nickelates still demonstrate the strange-metal behavior in the electron scattering rates. Understanding the similarities and differences between these two families of strongly correlated superconductors is an important challenge.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1987

CO observations of nearby galaxies and the efficiency of star formation

The CO distributions and total molecular content of 160 galaxies were observed using the 14 meter millimeter telescope of the FCRAO. For the luminous, relatively face-on Sc galaxies, the azimuthally averaged CO distributions are centrally peaked, while for the Sb and Sa galaxies the Co distributions often exhibit central CO holes up to 5 kpc across. None of the Sc galaxies have CO distributions which resemble the Milky Way. A general correlation was found between total CO and IR luminosities in galaxies. The scatter in this relation is highly correlated with dust temperature. No strong correlation of IR luminosities was found with HI masses, and it was thereby concluded that the infrared emission is more directly tied to the molecular content of galaxies. It is suggested that galaxies which have high Star Formation Effiencies (SFEs) produce more stars per unit molecular mass, thereby increasing the average temperature of the dust in the star forming regions. Irregular galaxies and galaxies previously identified as mergers have the highest observed star formation efficiencies. For the mergers, evidence was found that the IR/CO luminosity ratio increases with the merger age estimated by Joseph and Wright (1985).

Young, Judith S.↗

DOE OSTI2020

Tuning the structural and antiferromagnetic phase transitions in UCr 2 Si 2 : Hydrostatic pressure and chemical substitution

Structural phase transitions in $\textit{f}$-electron materials have attracted sustained attention both for practical and basic science reasons, including the fact that they offer an environment to directly investigate relationships between structure and the $\textit{f}$-state. Here we present results for UCr 2 Si 2 , where structural (tetragonal → monoclinic) and antiferromagnetic phase transitions are seen at $T_S$ = 205 K and $T_N$ = 25 K, respectively. We also provide evidence for an additional second-order phase transition at $T_X$ = 280 K. We show that $T_X$, $T_S$, and $T_N$ respond in distinct ways to the application of hydrostatic pressure and Cr → Ru chemical substitution. In particular, hydrostatic compression increases the structural ordering temperature, eventually causes it to merge with $T_X$, and destroys the antiferromagnetism. In contrast, chemical substitution in the series UCr 2– x Ru x Si 2 suppresses both $T_S$ and $T_N$, causing them to approach zero temperature near $\textit{x}$ ≈ 0.16 and 0.08, respectively. The distinct $\textit{T–P}$ and ${T–x}$ phase diagrams are related to the evolution of the rigid Cr-Si and Si-Si substructures, where applied pressure semiuniformly compresses the unit cell, and Cr → Ru substitution results in uniaxial lattice compression along the tetragonal $\textit{c}$-axis and an expansion in the $\textit{ab}$-plane. These results in this work provide insights into an interesting class of strongly correlated quantum materials in which degrees of freedom associated with $\textit{f}$-electron magnetism, strong electronic correlations, and structural instabilities are readily controlled.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Fingerprints of composite fermion Lambda levels in scanning tunneling microscopy

A composite fermion (CF) is a topological quasiparticle that emerges from a nonperturbative attachment of vortices to electrons in strongly correlated two-dimensional materials. Similar to noninteracting fermions that form Landau levels in a magnetic field, CFs can fill analogous “Lambda” levels, giving rise to the fractional quantum Hall (FQH) effect of electrons. Here, we show that Lambda levels can be directly visualized through the characteristic peak structure in the signal obtained via spectroscopy with scanning tunneling microscopy (STM) on a FQH state. Complementary to transport, which probes the low-energy properties of CFs, we show that high-energy features in STM spectra can be interpreted in terms of Lambda levels. We numerically demonstrate that STM spectra can be accurately modeled using Jain's CF theory. Our results show that STM provides a powerful tool for revealing the anatomy of FQH states and identifying physics beyond the noninteracting CF paradigm.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Probing correlated states with plasmons

Understanding the nature of strongly correlated states in flat-band materials (such as moiré heterostructures) is at the forefront of both experimental and theoretical pursuits. While magnetotransport, scanning probe, and optical techniques are often very successful in investigating the properties of the underlying order, the exact nature of the ground state often remains unknown. Here, we propose to leverage strong light-matter coupling present in the flat-band systems to gain insight through dynamical dielectric response into the structure of the many-body ground state. We argue that because of the enlargement of the effective lattice of the system arising from correlations, conventional long-range plasmon becomes “folded” to yield a multiband plasmon spectrum. We detail several mechanisms through which the structure of the plasmon spectrum and that of the dynamical dielectric response is susceptible to the underlying order, revealing valued insights such as the interaction-driven band gaps, spin-structure, and the order periodicity.

36 MATERIALS SCIENCE↗

DOE OSTI2012

CORRELATION BETWEEN THE ISOTROPIC ENERGY AND THE PEAK ENERGY AT ZERO FLUENCE FOR THE INDIVIDUAL PULSES OF GAMMA-RAY BURSTS: TOWARD A UNIVERSAL PHYSICAL CORRELATION FOR THE PROMPT EMISSION

We find a strong correlation between the peak energy at zero fluence (E{sub peak,0}) and the isotropic energy (E{sub {gamma},iso}) of the 22 pulses of nine gamma-ray bursts (GRBs) detected by the Fermi satellite. The correlation holds for the individual pulses of each GRB, which shows the reality of the correlation. The derived correlation (Spearman correlation coefficient, r, which is 0.96) is much stronger compared to the correlations using E{sub peak} (in place of E{sub peak,0}) determined from the time-integrated spectrum (r = 0.8), the time-resolved spectrum without accounting for broad pulse structures (r = 0.37), or the pulsewise spectrum (r = 0.89). Though the improvement in the E{sub peak}-E{sub {gamma},iso} relation (the Amati relation) for a pulsewise analysis is known earlier, this is the first time a parameter derived from a joint spectral and timing fit to the data is shown to improve the correlation. We suggest that E{sub peak,0}, rather than E{sub peak}, is intrinsic to a GRB pulse and a natural choice as the parameter in pulsewise correlation studies.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

Do Nuclear Star Clusters and Supermassive Black Holes Follow the Same Host-Galaxy Correlations?

Studies have suggested that there is a strong correlation between the masses of nuclear star clusters (NSCs) and their host galaxies, a correlation which is said to be an extension of the well-known correlations between supermassive black holes (SMBHs) and their host galaxies. But careful analysis of disk galaxies—including 2D bulge/disk/bar decompositions—shows that while SMBHs correlate with the stellar mass of the bulge component of galaxies, the masses of NSCs correlate much better with the total galaxy stellar mass. In addition, the mass ratio M NSC / M ⋆ , tot for NSCs in spirals (at least those with Hubble types Sc and later) is typically an order of magnitude smaller than the mass ratio M BH / M ⋆ , bul of SMBHs. The absence of a universal “central massive object” correlation argues against common formation and growth mechanisms for both SMBHs and NSCs. We also discuss evidence for a break in the NSC-host galaxy correlation, galaxies with Hubble types earlier than Sbc appear to host systematically more massive NSCs than do types Sc and later.

Erwin, Peter↗

DOE OSTI2017

Testing self-energy embedding theory in combination with GW

In this work, we present a theoretical framework and implementation details for self-energy embedding theory (SEET) with the GW approximation for the treatment of weakly correlated degrees of freedom and configuration interactions solver for handing the strongly correlated degrees. On a series of molecular examples, for which the exact results are known within a given basis, we demonstrate that SEET(CI/GW) is a systematically improvable and well controlled method capable of giving accurate results and well behaved causal self-energies and Green's functions. We compare the theoretical framework of SEET(CI/GW) to that of GW+DMFT and comment on differences between these to approaches that aim to treat both strongly and weakly correlated simultaneously.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2023

Global Assessment of Drought Characteristics in the Anthropocene

Contemporary understanding of the impacts of climate change on global drought characteristics (e.g., intensities, extents) is still limited and not well understood. This knowledge is critical because projected changes in climate are expected to impact on future water availability as well as influence decisions on how water resources are allocated. The main aim of this study is to improve understanding of drought characteristics (extents and duration) in the Anthropocene where rapid changes in the environment are caused by the composite influence of human activities and climate change. Multi-scale earth observation data (1980 - 2020) and the Coupled Model Intercomparison Project Phase 6 climate models, which incorporate the Shared Socioeconomic Pathways (2040 - 2070 and 2070 - 2100) are used to assess these characteristics as well as identify climatic hotspots where changes in drought characteristics could drive groundwater hydrology. Results show that towards the end of the 21st century, global land areas under drought will significantly decrease but their durations will not. Generally, there is evidence of significant decline in the proportion of areas that will experience various drought intensities (moderate, severe and extreme drought) in the future and for each category, drought affected areas will not reach 30% on average. Moreover, some regions are potential hotspots of climate–groundwater interactions where drought events could directly impact on groundwater. This is because of the varying degree of strong correlations (positive and negative) between climate and groundwater data in some areas (e.g., Australia, Europe, Southern Africa, Asia). The relatively strong negative correlations in some of these hotspots are indicative of the presence of considerable lags, that could be caused by aridity as well as human groundwater footprints.

Christopher E Ndehedehe↗

DOE OSTI2012

Linear and nonlinear electrostatic modes in a strongly coupled quantum plasma

The properties of linear and nonlinear electrostatic waves in a strongly coupled electron-ion quantum plasma are investigated. In this study, the inertialess electrons are degenerate, while non-degenerate inertial ions are strongly correlated. The ion dynamics is governed by the continuity and the generalized viscoelastic momentum equations. The quantum forces associated with the quantum statistical pressure and the quantum recoil effect act on the degenerate electron fluid, whereas strong ion correlation effects are embedded in generalized viscoelastic momentum equation through the viscoelastic relaxation of ion correlations and ion fluid shear viscosities. Hence, the spectra of linear electrostatic modes are significantly affected by the strong ion coupling effect. In the weakly nonlinear limit, due to ion-ion correlations, the quantum plasma supports a dispersive shock wave, the dynamics of which is governed by the Korteweg-de Vries Burgers' equation. For a particular value of the quantum recoil effect, only monotonic shock structure is observed. Possible applications of our investigation are briefly mentioned.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Electronic correlations and topology in Kondo insulator PuB 6

Utilizing a combination of dynamical mean field theory (DMFT) and density functional theory, it has been theoretically proposed that PuB 6 is a strongly correlated topological insulator characterized by nontrivial 𝐙 2 topological invariants and metallic surface states [X. Deng et al., Phys. Rev. Lett. 111, 176404 (2013)]. Here, we demonstrate through low-temperature magnetotransport measurements and first-principles calculations that PuB 6 exhibits characteristics of a topological Kondo insulating state. These features include a transition in electrical resistivity from high-temperature, thermally activated behavior with a narrow gap at the Fermi level (Δ⁢𝜌 ∼ 20 meV) to a distinctive low-temperature plateau, as well as a surface-to-volume dependence of electrical resistivity at low temperatures. The topological nature of PuB 6 is further supported by the theoretical calculations, which show that GGA + 𝑈 is capable of capturing electronic, topological, and lattice properties of PuB 6 with much lower computational cost than DMFT.

36 - MATERIALS SCIENCE↗

DOE OSTI2018

Elucidating Sorghum Biomass, Nitrogen and Chlorophyll Contents With Spectral and Morphological Traits Derived From Unmanned Aircraft System

Unmanned aircraft systems (UAS) provide an efficient way to phenotype crop morphology with spectral traits such as plant height, canopy cover and various vegetation indices (VIs) providing information to elucidate genotypic responses to the environment. In this study, we investigated the potential use of UAS-derived traits to elucidate biomass, nitrogen and chlorophyll content in sorghum under nitrogen stress treatments. A nitrogen stress trial located in Nebraska, USA, contained 24 different sorghum lines, 2 nitrogen treatments and 8 replications, for a total of 384 plots. Morphological and spectral traits including plant height, canopy cover and various VIs were derived from UAS flights with a true-color RGB camera and a 5-band multispectral camera at early, mid and late growth stages across the sorghum growing season in 2017. Simple and multiple regression models were investigated for sorghum biomass, nitrogen and chlorophyll content estimations using the derived morphological and spectral traits along with manual ground truthed measurements. Results showed that, the UAS-derived plant height was strongly correlated with manually measured plant height (r = 0.85); and the UAS-derived biomass using plant height, canopy cover and VIs had strong exponential correlations with the sampled biomass of fresh stalks and leaves (maximum r = 0.85) and the biomass of dry stalks and leaves (maximum r = 0.88). The UAS-derived VIs were moderately correlated with the laboratory measured leaf nitrogen content (r = 0.52) and the measured leaf chlorophyll content (r = 0.69) in each plot. The methods developed in this study will facilitate genetic improvement and agronomic studies that require assessment of stress responses in large-scale field trials.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Correlation-assisted quantized charge pumping

Here, we investigate charge pumping in the vicinity of order-obstructed topological phases, i.e., symmetry-protected topological phases masked by spontaneous symmetry breaking in the presence of strong correlations. To explore this, we study a prototypical Su-Schrieffer-Heeger model with finite-range interaction that gives rise to orbital charge density wave order and characterize the impact of this order on the model's topological properties. In the ordered phase, where the many-body topological invariant loses quantization, we find that not only is quantized charge pumping still possible, but it is even assisted by the collective nature of the orbital charge density wave order. Remarkably, we show that the Thouless pump scenario may be used to uncover the underlying topology of order-obstructed phases.

1-dimensional systems↗

DOE OSTI2018

Tunable emergent heterostructures in a prototypical correlated metal

We report at the interface between two distinct materials, desirable properties, such as superconductivity, can be greatly enhanced1, or entirely new functionalities may emerge. Similar to in artificially engineered heterostructures, clean functional interfaces alternatively exist in electronically textured bulk materials. Electronic textures emerge spontaneously due to competing atomic-scale interactions, the control of which would enable a top-down approach for designing tunable intrinsic heterostructures. This is particularly attractive for correlated electron materials, where spontaneous heterostructures strongly affect the interplay between charge and spin degrees of freedom. Here we report high-resolution neutron spectroscopy on the prototypical strongly correlated metal CeRhIn 5 , revealing competition between magnetic frustration and easy-axis anisotropy—a well-established mechanism for generating spontaneous superstructures. Because the observed easy-axis anisotropy is field-induced and anomalously large, it can be controlled efficiently with small magnetic fields. Finally, the resulting field-controlled magnetic superstructure is closely tied to the formation of superconducting and electronic nematic textures in CeRhIn 5 , suggesting that in situ tunable heterostructures can be realized in correlated electron materials.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Absolute and relative emission spectroscopy study of 3 cm wide planar radio frequency atmospheric pressure bio-plasma source

The dynamics of low power atmospheric pressure radio frequency discharge generated in Ar gas in long gap of 3 cm is investigated. This plasma source is characterized and analyzed for possible large scale biomedical applications where low gas temperature and potential-less effluent are required. The discharge forms a homogenous glow-like afterglow in ambient air at input power of 30 W with low gas temperature of 330 K, which is desirable in biomedical applications. With absolute calibrated spectroscopy of the discharge, electron density of 0.4 × 10{sup 18} m{sup −3} and electron temperature of 1.5 eV are obtained from continuum Bremsstrahlung radiation of the source. Time and spatial resolved emission spectroscopy is used to analyze discharge generation mechanism and active species formation. It is found that discharge dynamics strongly correlates with the discharge current waveform. Strong Ar(2p) excited states emission is observed nearby the electrodes surface on a distance up to 200 μm in the plasma sheath region at 10 ns after the current peak, whereas OH(A) emission is uniform along of the interelectrode gap.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗