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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Double-exchange mechanism in rare-earth compounds

We show that double-exchange mechanism is responsible for ferromagnetism in low dimensional rare-earth compounds. We use the bosonized version of the one-dimensional Anderson lattice model in Toulouse limit to characterize the properties of the emerging ferromagnetic phase. We give a comprehensive description of the ferromagnetic ordering of the correlated electrons which appears at intermediate couplings and doping. The obtained ferromagnetic phase transitions have been identified to be an order–disorder transition of the quantum random transverse-field Ising type.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Atomic structure considerations for the low-temperature opacity of Xenon

Here, we have begun a preliminary investigation into the opacity of Xe at low temperatures (<50 eV). The emissivity and opacity of Xe is a crucial factor in determining the utility of Xe in EUV lithography, with numerous industrial applications. To this end, we have been exploring the accuracy of some approximations used in opacity models for the relevant ion stages of Xe (6 times ionized through 20 times ionized). Due to the complexity of Xe atomic structure, one needs to use full configuration-interaction to properly describe the strong mixing in the various n=4 sub-shells that give rise to the Δn=0 and Δn=1 transitions that dominate the opacity spectrum at low temperatures. Since calculations that include full configuration-interaction for large numbers of configurations quickly become computationally prohibitive, we have explored hybrid calculations, in which full configuration-interaction is retained for the most important transitions, while intermediate coupling is employed for all other transitions. After verifying atomic structure properties, local-thermodynamic-equilibrium (LTE) opacities are generated using the ATOMIC code at selected temperatures and densities and compared to various experimental results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Diamagnetic mechanism of critical current non-reciprocity in multilayered superconductors

The suggestion that non-reciprocal critical current (NRC) may be an intrinsic property of non-centrosymmetric superconductors has generated renewed theoretical and experimental interest motivated by an analogy with the non-reciprocal resistivity due to the magnetochiral effect in uniform materials with broken spatial and time-reversal symmetry. Theoretically it has been understood that terms linear in the Cooper pair momentum do not contribute to NRC, although the role of higher-order terms remains unclear. In this work we show that critical current non-reciprocity is a generic property of multilayered superconductor structures in the presence of magnetic field-generated diamagnetic currents. In the regime of an intermediate coupling between the layers, the Josephson vortices are predicted to form at high fields and currents. Experimentally, we report the observation of NRC in nanowires fabricated from InAs/Al heterostructures. The effect is independent of the crystallographic orientation of the wire, ruling out an intrinsic origin of NRC. Non-monotonic NRC evolution with magnetic field is consistent with the generation of diamagnetic currents and formation of the Josephson vortices. This extrinsic NRC mechanism can be used to design novel devices for superconducting circuits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Analysis of X-ray adsorption edges: L 2,3 edge of FeCl 4 –

We describe a detailed analysis of the features of the X-ray adsorption spectra at the Fe L 2,3 edge of FeCl 4 . The objective of this analysis is to explain the origin of the complex features in relation to properties of the wavefunctions, especially for the excited states. These properties include spin-orbit and ligand field splittings where a novel aspect of the dipole selection rules is applied to understand the influence of these splittings on the spectra. We also explicitly take account of the intermediate coupling of the open core and valence shell electrons. Our analysis also includes comparison of theory and experiment for the Fe L 2,3 edge and comparison of theoretical predictions for the Fe 3+ cation and FeCl 4 -. Here, the electronic structure is obtained from theoretical wavefunctions for the ground and excited states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

An experimental and theoretical study of the C 1s ionization satellites in CH 3 I

We report the C 1s ionization spectrum of CH 3 I has been studied both experimentally and theoretically. Synchrotron radiation has been employed to record polarization dependent photoelectron spectra at a photon energy of 614 eV. These spectra encompass the main-line due to the C 1s single-hole state and the peaks associated with the shake-up satellites. Vertical ionization energies and relative photoelectron intensities have been computed using the fourth-order algebraic-diagrammatic construction approximation scheme for the one-particle Green’s function and the 6-311++G** basis set. The theoretical spectrum derived from these calculations agrees qualitatively with the experimental results, thereby allowing the principal spectral features to be assigned. According to our calculations, two 2 A 1 shake-up states of the C 1s -1 σ CI → σ$*\atop{CI}$ type with singlet and triplet intermediate coupling of the electron spins (S' = 0, 1) play an important role in the spectrum and contribute significantly to the overall intensity. Both of these states are expected to have dissociative diabatic potential energy surfaces with respect to the C–I separation. Whereas the upper of these states perturbs the manifold of Rydberg states, the lower state forms a band which is characterized by a strongly increased width. Our results indicate that the lowest shake-up peak with significant spectral intensity is due to the pair (S' = 0, 1) of 2 E (C 1s -1 I 5p → σ$*\atop{CI}$) states. We predict that these 2 E states acquire photoelectron intensity due to spin-orbit interaction. Lastly, such interactions play an important role here due to the involvement of the I 5p orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Resonance-to-intercombination-line ratios of neonlike ions in the relativistic regime

We report measurements of the intensity ratio of the 1s 2 2s 2 2p$5\atop{1/2}$3d 3/2 →1s 2 2s 2 2p 6 resonance line to the 1s 2 2s 2 2p$5\atop{3/2}$3d 5/2 →1s 2 2s 2 2p 6 intercombination line in neonlike Kr 26+ and Mo 32+ . The measurements were performed at the EBIT-I electron beam ion trap facility at the Lawrence Livermore National Laboratory and utilized an x-ray microcalorimeter. The measured ratio for Mo 32+ is in four times closer agreement with theoretical predictions than earlier measurements of ions with lower atomic number. Our measurement thus suggests a narrowing of the disagreement with atomic number, which had not been observed in the previously existing data. This implies that the disagreement with theory may be localized to ions within a range of atomic numbers in which intermediate coupling dominates.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Photoinduced enhancement of superconductivity in the plaquette Hubbard model

Real-time dynamics techniques have proven increasingly useful in theoretically and experimentally understanding strongly correlated systems. By employing unbiased time-resolved exact diagonalization, we study pump dynamics in the two-dimensional plaquette Hubbard model, where distinct hopping integrals t h and t' h are present within and between plaquettes. In the intermediate coupling regime, a significant enhancement of d-wave superconductivity is observed and compared with that obtained by simply examining expectation values with the eigenstates of the Hamiltonian. Furthermore, our work provides a further understanding of superconductivity in the Hubbard model, extends the description of the pairing amplitude to the frequency-anisotropy plane, and offers a promising approach for experimentally engineering emergent out-of-equilibrium states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Location and thermal evolution of the pseudogap due to spin fluctuations

We study pseudogap behavior in a metal near a spin density wave (SDW) instability due to thermal magnetic fluctuations. We consider the t–t' Hubbard model on a square lattice at a finite doping, at intermediate coupling strength, and analyze the thermal evolution of the electron spectral function between a SDW ordered state at low temperatures and a normal Fermi liquid at high temperatures. We argue that for proper description of the pseudogap one needs to sum up infinite series of diagrams for both the fermionic self-energy and the SDW order parameter in the SDW state or the magnetic correlation length in the paramagnetic state. We use the eikonal approach to sum up an infinite series of diagrammatic contributions from thermal fluctuations. Earlier studies found that in the SDW state the spectral function A k (ω) of a hot fermion at a finite T is exponentially small below the energy scale Δ(T), which scales with SDW order and vanishes at the ordering temperature T N , and has a hump at a larger frequency Δ PG , comparable to the zero-temperature SDW gap Δ(T = 0). We argue that the hump, which we associate with the pseudogap, survives in some T range above T N . We show that this range is split by regions of strong and weak pseudogap behavior. In the first region, Δ PG is weakly temperature dependent, despite the fact that it comes from thermal fluctuations. Such a behavior has been seen in numerical studies of the Hubbard model. We show that to obtain it one needs to go beyond the one-loop approximation and sum up the infinite series of diagrams. In the second regime, Δ PG decreases with increasing T and eventually vanishes. Here, we further argue that a magnetic pseudogap at a finite T emerges only if the ground state is magnetically ordered. We present the phase diagram and apply the results to high-T c cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Supercondutivity at 9K in Mo 5 PB 2 with evidence for multiple gaps

Superconductivity is observed with critical temperatures near 9 K in the tetragonal compound Mo 5 PB 2 . This material adopts the Cr 5 B 3 structure type common to superconducting Nb 5 Si 3–x Bx, Mo 5 SiB 2 , and W 5 SiB 2 , which have critical temperatures of 5.8–7.8 K. We have synthesized polycrystalline samples of the compound, made measurements of electrical resistivity, magnetic susceptibility, and heat capacity, and performed first-principles electronic structure calculations. The highest T c value (9.2 K) occurs in slightly phosphorus rich samples, with composition near Mo 5 P 1.1 B 1.9 , and the upper critical field H c2 at T = 0 is estimated to be ≈17 kOe. Together, the measurements and band-structure calculations indicate intermediate coupling (λ=1.0), phonon mediated superconductivity. Here, the temperature dependence of the heat capacity and upper critical field H c2 below T c suggest multiple superconducting gaps may be present.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Impurity-induced antiferromagnetic domains in the periodic Anderson model

A central feature of the periodic Anderson model is the competition between antiferromagnetism, mediated by the Ruderman-Kittel-Kasuya-Yosida interaction at small conduction electron-local electron hybridization V, and singlet formation at large V. At zero temperature, and in dimension d>1, these two phases are separated by a quantum critical point V c . We also use quantum Monte Carlo (QMC) simulations to explore the effect of impurities which have a local hybridization V* c in the antiferromagnetic regime which are embedded in a bulk singlet phase with V>V c . We then measure the suppression of singlet correlations and the antiferromagnetic correlations which form around the impurity, as well as the size of the resulting domain. Exact diagonalization calculations for linear chains allow us to verify that the qualitative features obtained at intermediate coupling and finite T persist to strong coupling and T=0, regimes which are difficult to access with QMC. Our calculations show an agreement qualitatively with NMR measurements in CeCoIn 5-x Cd x .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Superconductivity and nematic fluctuations in a model of doped FeSe monolayers: Determinant quantum Monte Carlo study

In contrast to bulk FeSe, which exhibits nematic order and low temperature superconductivity, highly doped FeSe reverses the situation, having high temperature superconductivity appearing alongside a suppression of nematic order. To investigate this phenomenon, we study a minimal electronic model of FeSe, with interactions that enhance nematic fluctuations. This model is sign problem free, and is simulated using determinant quantum Monte Carlo (DQMC). We developed a DQMC algorithm with parallel tempering, which proves to be an efficient source of global updates and allows us to access the region of strong interactions. Over a wide range of intermediate couplings, we observe superconductivity with an extended s-wave order parameter, along with enhanced, but short-ranged, q=(0,0) ferro-orbital (nematic) order. These results are consistent with approximate weak-coupling treatments that predict that nematic fluctuations lead to superconducting pairing. Surprisingly, in the parameter range under study, we do not observe nematic long-range order. Furthermore, at stronger coupling an unusual insulating phase with q=(π,π) antiferro -orbital order appears, which is missed by weak-coupling approximations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Biexciton Condensation in Electron-Hole-Doped Hubbard Bilayers: A Sign-Problem-Free Quantum Monte Carlo Study

The bilayer Hubbard model with electron-hole doping is an ideal platform to study excitonic orders due to suppressed recombination via spatial separation of electrons and holes. However, suffering from the sign problem, previous quantum Monte Carlo studies could not arrive at an unequivocal conclusion regarding the presence of phases with clear signatures of excitonic condensation in bilayer Hubbard models. Here, we develop a determinant quantum Monte Carlo algorithm for the bilayer Hubbard model that is sign-problem-free for equal and opposite doping in the two layers and study excitonic order and charge and spin density modulations as a function of chemical potential difference between the two layers, on-site Coulomb repulsion, and interlayer interaction. In the intermediate coupling regime and in proximity to the SU(4)-symmetric point, we find a biexcitonic condensate phase at finite electron-hole doping, as well as a competing (π, π) charge density wave state. In this study, we extract the Berezinskii-Kosterlitz-Thouless transition temperature from superfluid density and a finite-size scaling analysis of the correlation functions and explain our results in terms of an effective biexcitonic hard-core boson model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Strain-Modulated Slater-Mott Crossover of Pseudospin-Half Square-Lattice in ( SrIrO 3 ) 1 / ( SrTiO 3 ) 1 Superlattices

Here, we report on the epitaxial strain-driven electronic and antiferromagnetic modulations of a pseudospin-half square lattice realized in superlattices of (SrIrO 3 ) 1 /(SrTiO 3 )1. With increasing compressive strain, we find the low-temperature insulating behavior to be strongly suppressed with a corresponding systematic reduction of both the Néel temperature and the staggered moment. However, despite such a suppression, the system remains weakly insulating above the Néel transition. The emergence of metallicity is observed under large compressive strain but only at temperature far above the Néel transition. These behaviors are characteristics of the Slater-Mott crossover regime, providing a unique experimental model system of the spin-half Hubbard Hamiltonian with a tunable intermediate coupling strength.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

FEFF analysis of americium oxides

The Am N 4,5 (4d 3/2 and 4d 5/2 ) and Am O 4,5 (5d 3/2 and 5d 5/2 ) x-ray absorption spectroscopy (XAS) of americium sesquioxide (Am 2 O 3 ) and americium dioxide (AmO 2 ) has been evaluated with FEFF, a Green's function–based, multiple scattering code. Taking guidance from the intermediate coupling model (ICM), applicable to local and nonmagnetized samples, it is possible to completely reconstruct the experimental results for the N 4,5 spectra, including the observed differences between the Am 2 O 3 and the AmO 2 cases. Although complicated by a more asymmetric line shape and difficult background variations, the FEFF analysis confirms the absence of core hole angular momentum coupling in Am O 4,5 spectroscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Modeling the Mechanisms of Linear and Nonlinear ENSO Responses to the Pacific Meridional Mode

Interactions between the Pacific meridional mode (PMM) and El Niño–Southern Oscillation (ENSO) are investigated using the National Center for Atmospheric Research (NCAR) Community Earth System Model (CESM) and an intermediate coupled model (ICM). The two models are configured so that the CESM simulates the PMM but not ENSO, and the ICM simulates ENSO but not the PMM, allowing for a clean separation between the PMM evolution and the subsequent ENSO response. An ensemble of CESM simulations is run with an imposed surface heat flux associated with the North Pacific Oscillation (NPO) generating a sea surface temperature (SST) and wind response representative of the PMM. The PMM wind is then applied as a forcing to the ICM to simulate the ENSO response. The positive (negative) ensemble-mean PMM wind forcing results in a warm (cold) ENSO event although the responses are not symmetric (warm ENSO events are larger in amplitude than cold ENSO events), and large variability between ensemble members suggests that any individual ENSO event is strongly influenced by natural variability contained within the CESM simulations. Sensitivity experiments show that 1) direct forcing of Kelvin waves by PMM winds dominates the ENSO response, 2) seasonality of PMM forcing and ENSO growth rates influences the resulting ENSO amplitude, 3) ocean dynamics within the ICM dominate the ENSO asymmetry, and 4) the nonlinear relationship between PMM wind anomalies and surface wind stress may enhance the La Niña response to negative PMM variations. Implications for ENSO variability are discussed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Final Report for UW-Madison Portion of DE-SC0005301, "Collaborative Project: Pacific Decadal Variability and Central Pacific Warming El Niño in a Changing Climate"

This project funded two efforts at understanding the interactions between Central Pacific ENSO events, the mid-latitude atmosphere, and decadal variability in the Pacific. The first was an investigation of conditions that lead to Central Pacific (CP) and East Pacific (EP) ENSO events through the use of linear inverse modeling with defined norms. The second effort was a modeling study that combined output from the National Center for Atmospheric Research (NCAR) Community Atmospheric Model (CAM4) with the Battisti (1988) intermediate coupled model. The intent of the second activity was to investigate the relationship between the atmospheric North Pacific Oscillation (NPO), the Pacific Meridional Mode (PMM), and ENSO. These two activities are described herein.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

ENSO Diversity Simulated in a Revised Cane-Zebiak Model

The El Niño-Southern Oscillation (ENSO) phenomenon features rich sea surface temperature (SST) spatial pattern variations dominated by the Central Pacific (CP) and Eastern Pacific (EP) patterns during its warm phase. Understanding such ENSO pattern diversity has been a subject under extensive research activity. To provide a framework for unveiling the fundamental dynamics of ENSO diversity, an intermediate coupled model based on the Cane-Zebiak-type framework, named RCZ, is established in this study. Compared with the original Cane-Zebiak model, RCZ consists of revised model formulation and well-tuned parameterization schemes. All model components are carefully validated against the observations via the standalone mode, in which the observed anomalous SST (wind stress) forcing is prescribed to drive the atmospheric (oceanic) component. The superiority of RCZ’s model components over those in the original Cane-Zebiak model is evidenced by their better performance in simulating the observations. Coupled simulation with RCZ satisfactorily reproduces aspects of the observed ENSO characteristics, including the spatial pattern, phase-locking, amplitude asymmetry, and, particularly, ENSO diversity/bi-modality. RCZ serves as a promising tool for studying dynamics of ENSO diversity as it resolves most of the relevant processes proposed in the literature, including atmospheric nonlinear convective heating, oceanic nonlinear dynamical heating, and the ENSO/westerly wind burst interaction.

54 ENVIRONMENTAL SCIENCES↗