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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Electronic Structure of Excitons in Hematite Fe 2 O 3

We present a computational study of the electronic structure of excitons in hematite Fe 2 O 3 using density functional theory (DFT) and time-dependent DFT theory. Excitons resulting from solar light absorption are precursors to photogenerated charge carriers, which are the active species in solar-to-fuel redox conversions. Upon vertical excitation, the lowest energy exciton is found to have a multideterminantal wave function, describing an electron excited from O 2p states to Fe 3d states of the nearest basal plane, possibly supporting a recent XUV-derived exciton structure with a radius of a single Fe–O bond. Subsequently, the exciton self-traps into stable electron–hole pair structures whose wave functions are well-approximated by single excitations conveniently labeled “HOMO–LUMO”. Self-trapping yields electron–hole pair structures whereby the electron state (electron polaron-like) is separated from the hole state (hole polaron-like) by 3, 5, 7, 9, ... basal planes in structures referred to as Exc-3, Exc-5, Exc-7, Exc-9, ... The natural transition orbitals (electron–hole states) exhibit a strong “localized” character. The hole state is best described as a (FeO 6 ) + octahedral moiety carrying ~0.65 h + charge, and overall ~70% of the hole is assigned to O 2p atomic states, mostly on the four (4) equatorial O atoms of the moiety. The electron state is best described as a (FeFe) – moiety carrying ~0.80 e – charge in Fe 3d atomic states. The lattice distortions around the hole site exhibit Fe–O bond shortening due to the removal of electron density from an orbital state with O–Fe–O antibonding character. The electron site shows Fe–Fe distance shortening due to excess electron density added to an orbital state with in-phase Fe–Fe interactions. Furthermore, these excitonic structures with increasing electron–hole separation can be viewed as the onset of exciton separation into isolated electrons and hole polarons.

36 MATERIALS SCIENCE↗
DOE OSTI2026

From Oxo to Oxyl to Biradical: Systematic Multireference Calculations of Methane Activation at MOF Nodes

Methane C–H activation at transition-metal sites often involves electronic structures that challenge conventional single-reference electronic structure descriptions. Although Kohn–Sham density functional theory (DFT) is widely used to study catalytic trends, its reliability for reactions involving strongly correlated species remains uncertain. Here we present a systematic multireference investigation of methane activation at metal–organic framework (MOF) node catalysts across the 3d transition-metal series. We introduce an automated workflow for active space selection to enable consistent application of multireference methods, including multiconfiguration pair-density functional theory and n-electron valence state perturbation theory, to these catalytic systems. These calculations show substantial static correlation in the C–H activation reaction step and predict activation barriers that differ from DFT by 30–70 kJ mol–1, with DFT often qualitatively disagreeing in barrier height trends across transition metals. Analysis of multireference wave functions shows that reactivity is governed by the electronic structure of the M–O moiety along a continuum from metal–oxo to oxyl radical and O biradical character. Increased oxygen-centered spin density and weakened M–O bonding are identified as descriptors of catalytic activity which correlate with lower activation barriers.

Wardzala, Jacob↗
DOE OSTI2025

Accelerating Embedding Potential Optimization by Reconstructing the Pseudo-Valence Electron Density

Density functional embedding theory (DFET) enables use of electronic structure methods with higher accuracy than density functional theory in a local region, with applications thus far ranging from (photo/electro)catalysis to reactions in solution. DFET partitions a large collection of atoms into smaller groups that interact via a shared embedding (interaction) potential V emb , determined via functional optimization. The optimized effective potential (OEP) process used to optimize V emb is time-consuming and becomes a computational bottleneck due to sharp, oscillating features of V emb near nuclei. Here, similar to pseudopotential theory, by reconstructing electron densities used in the OEP process from smoother pseudo-valence-only (PVO) electron densities as proxies for total densities of the full system and subsystems, we can retain accuracy in the embedded electronic structure calculations while potentially reducing the overhead of V emb construction, within the projector augmented-wave (PAW) formalism. We explore three different chemical reactions as exemplars to test PVO–DFET, namely, H 2 dissociative adsorption on a Cu(111) surface, H 2 O adsorption on a Pt(111) surface, and aqueous [Ca 2+ –SO 4 2– ] ion-pair formation. The PVO approximation works well for all three systems with minimal loss of accuracy (∼10–70 meV error relative to the original exact-derivative (ED) approach) while accelerating V emb generation for the Cu and Pt systems respectively by 20× and 5×. Given proper numerical convergence parameters, the spatial distributions of differences between PVO- and ED-based V emb outside the core regions are small, explaining the exceptional agreement between the two approaches. Finally, we anticipate that this more efficient PVO–DFET approximation will be useful whenever computation of V emb is much more expensive than subsequent embedded high-level electron correlation calculations.

approximation↗
DOE OSTI2023

Enhanced charge density wave with mobile superconducting vortices in La 1.885 Sr 0.115 CuO 4

Superconductivity in the cuprates is found to be intertwined with charge and spin density waves. Determining the interactions between the different types of order is crucial for understanding these important materials. Here, we elucidate the role of the charge density wave (CDW) in the prototypical cuprate La 1.885 Sr 0.115 CuO 4 , by studying the effects of large magnetic fields (H) up to 24 Tesla. At low temperatures (T), the observed CDW peaks reveal two distinct regions in the material: a majority phase with short-range CDW coexisting with superconductivity, and a minority phase with longer-range CDW coexisting with static spin density wave (SDW). With increasing magnetic field, the CDW first grows smoothly in a manner similar to the SDW. However, at high fields we discover a sudden increase in the CDW amplitude upon entering the vortex-liquid state. Our results signify strong coupling of the CDW to mobile superconducting vortices and link enhanced CDW amplitude with local superconducting pairing across the H -T phase diagram.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Evidence for equilibrium exciton condensation in monolayer WTe 2

We present evidence that the two-dimensional bulk of monolayer WTe2 contains electrons and holes bound by Coulomb attraction—excitons—that spontaneously form in thermal equilibrium. On cooling from room temperature to 100 K, the conductivity develops a V-shaped dependence on electrostatic doping, while the chemical potential develops a step at the neutral point. These features are much sharper than is possible in an independent-electron picture, but they can be accounted for if electrons and holes interact strongly and are paired in equilibrium. Our calculations from first principles show that the exciton binding energy is larger than 100 meV and the radius as small as 4 nm, explaining their formation at high temperature and doping levels. Below 100 K, more strongly insulating behaviour is seen, suggesting that a charge-ordered state forms. The observed absence of charge density waves in this state is surprising within an excitonic insulator picture, but we show that it can be explained by the symmetries of the exciton wavefunction. Therefore, in addition to being a topological insulator, monolayer WTe2 exhibits strong correlations over a wide temperature range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Out-of-Plane Sulfur Distortions in the Bi4O4S3 Superconductor

The local atomic structure of the non-magnetic layered superconductor Bi4O4S3 was investigated using neutron diffraction and pair density function (PDF) analysis. Although on average, the crystal structure is well ordered, evidence for local, out–of–plane sulfur distortions is provided, which may act as a conduit for charge transfer from the SO4 blocks into the superconducting BiS2 planes. In contrast with LaO1−xFxBiS2, no sulfur distortions were detected in the planes, which indicates that charge density wave fluctuations are not supported in Bi4O4S3.

Philip, Sharon S. (ORCID:000000031055718X)↗
DOE OSTI2025

First principles study of the Fermi surface topology of CeCu 2 ⁢Si 2

Since the discovery of heavy-fermion superconductivity in CeCu 2 ⁢Si 2 , the material has attracted great interest, particularly with regard to the nature of the superconducting pairing and its mechanism. Consequently, it is essential to better understand the electronic Fermi surface topology and its role in strong antiferromagnetic fluctuations. The standard density functional theory method is insufficient to model the interplay of strong on-site Coulomb repulsion in localized 4⁢𝑓 electrons and their hybridization with itinerant ligand-orbital electrons. We have performed electronic ground-state calculations on CeCu 2 ⁢Si 2 using the Gutzwiller wave function approximation. The Gutzwiller approximation captures the quasiparticle band renormalization from the strong on-site Coulomb repulsion. We have performed an analysis of this effect on the electronic structure and the Fermi surface topology by varying the interaction strength and taking into account the crystal-field splitting. Using the de Haas-van Alphen effect, the extremal Fermi surface cross-sectional areas were calculated to quantify the effects of quasiparticle mass renormalization on the Fermi surface. Our results confirm the presence of two Fermi surface sheets corresponding to the heavy (488⁢𝑚 𝑒 ) and light (4.35⁢𝑚 𝑒 ) quasiparticles when the crystal-field splitting is accounted for on equal footing with the electronic correlations. This method gives the best agreement with experimental measurements as well as the renormalized band method.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Assessment of Satellite Sea Surface Salinity Products Using a Coupled ENSO Prediction Model

Much work has gone into revising and updating algorithms for converting satellite-measured radiances to useful ocean variables like sea surface salinity (e.g. SMOS - Boutin et al., 2017, SMAP - Fore et al., 2016 and Aquarius - Meissner et al., 2018). As part of our Ocean Salinity Science Team work, we utilize an intermediate-complexity air/sea coupled model as a transfer function to test if more mature satellite SSS model algorithms actually improve ENSO forecast skill. For initialization of the coupled forecast, we demonstrate that the positive impact of SSS assimilation is brought about by surface freshening near the eastern edge of the western Pacific warm pool and density changes that lead to shallower mixed layer between 10S-5N. In addition, salting near the ITCZ leads to a deepening of the mixed layer and thermocline near 8N. These patterns together provide the background state to amplify equatorial Kelvin waves and improve ENSO hindcasts (Hackert et al., 2019). Here we extend this work to compare the impact of various pairs of original and improved satellite SSS algorithms. For instance we compare SMAP V4.1 with the latest, SMAP V4.2, to see what impact algorithm improvements may have on ENSO forecasts. SSS observations are tested on seasonal to interannual variability of tropical Indo-Pacific Ocean dynamics as well as on dynamical ENSO forecasts by initializing twelve-month forecasts for each month of available data. All experiments assimilate satellite sea level (SL), sea surface temperature (SST), and in situ subsurface temperature and salinity observations (Tz, Sz). Additionally various satellite, blended, and in-situ SSS products are assimilated. We find that including satellite SSS significantly improves Niño3.4 sea surface temperature anomaly validation, more mature SSS model algorithms are generally improving ENSO forecasts over time, and more satellite SSS data coverage helps to extend useful forecasts.

Ocean↗
DOE OSTI2020

Quantum many-body scars in a Landau level on a thin torus

We review a kinetically constrained pair-hopping model that arises within a Landau level in the quantum Hall effect. At filling ν = 1/3, the model exactly maps onto the so-called “PXP model,” a constrained model for the Rydberg atom chain that is numerically known to exhibit ETH-violating states in the middle of the spectrum or quantum many-body scars. Indeed, particular charge density wave configurations exhibit the same revivals seen in the PXP model. We generalize the mapping to fillings factors ν = p/(2p+1), and show that the model is equivalent to nonintegrable spin chains within particular constrained Krylov Hilbert spaces. These lead to new examples of quantum many-body scars which manifest as revivals and slow thermalization of particular charge density wave states. Finally, we investigate the stability of the quantum scars under certain Hamiltonian perturbations motivated by the fractional quantum Hall physics.

1-dimensional spin chains↗
DOE OSTI2020

Generalized slab universal instability and its appearance in pair plasma

In this work, a generalized linear dispersion relation of electromagnetic slab universal modes is derived, taking into account arbitrary ion charge state, electron finite Larmor radius (FLR) effects, and Debye shielding effects. As a consequence, it provides more accurate predictions and is applicable to a wider range of plasmas. We find that electron FLR effects have a weakly stabilizing effect on the slab universal instability in electron–ion plasma, while Debye shielding strongly stabilizes this instability when λ D approaches ρ i (λ D is the Debye length and ρi is the ion gyroradius). In particular, we examine the stability criterion for this instability in electron–positron pair plasmas and find that the instability persists in this simplest plasma system as long as the pair plasma number density exceeds the critical value n c = B 2 /(8πm e c 2 ).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Superconducting properties of MoTe 2 from ab initio anisotropic Migdal-Eliashberg theory

Molybdenum ditelluride (MoTe 2 ) is attracting considerable interest since it is the archetypal type-II Weyl semimetal and a candidate for topological superconductivity. In this work, we investigate the superconducting phase diagram of two MoTe 2 polymorphs using the ab initio anisotropic Migdal-Eliashberg theory, and we show that the superconducting dome originates from the synergistic contribution of the density of states at the Fermi level and the transverse acoustic Te modes in the 1$\textit{T}’$ phase. We find that the electron and hole pockets carry trivial $\textit{s}$-wave order parameters of slightly different magnitude, reminiscent of a two-gap structure as suggested by recent experiments. We suggest that a possible route for enhancing the superconducting critical temperature, and realizing $s_{+ –}$ pairing, in the $T_d$ phase is to exploit its nontrivial band topology via electron doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Characterization of photoinduced normal state through charge density wave in superconducting YBa 2 Cu 3 O 6.67

The normal state of high-T c cuprates has been considered one of the essential topics in high-temperature superconductivity research. However, compared to the high magnetic field study of it, understanding a photoinduced normal state remains elusive. Here, we explore a photoinduced normal state of YBa 2 Cu 3 O 6.67 through a charge density wave (CDW) with time-resolved resonant soft x-ray scattering, as well as a high magnetic field x-ray scattering. In the nonequilibrium state where people predict a quenched superconducting state based on the previous optical spectroscopies, we experimentally observed a similar analogy to the competition between superconductivity and CDW shown in the equilibrium state. We further observe that the broken pairing states in the superconducting CuO 2 plane via the optical pump lead to nucleation of three-dimensional CDW precursor correlation. Ultimately, these findings provide a critical clue that the characteristics of the photoinduced normal state show a solid resemblance to those under magnetic fields in equilibrium conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1981

Magnetohydrodynamic interaction of high-speed streams

Numerical solutions of a magnetohydrodynamic model are carried out to describe the nonlinear interaction of corotating high-speed streams near the solar equatorial plane. Two problems are studied. The first problem is to simulate the evolution of an idealized high-speed stream. Numerical solutions are obtained to represent the variations of flow velocity, magnetic field, plasma density, temperature, and conduction heat flux in the interaction region. They demonstrate that the dynamical interaction and heat conduction process are responsible for the thermal structure of a high-speed stream. The second problem deals with the formation of corotating shock waves near the leading edge of a broad stream resulting from the merging of characteristic curves. Corotating shocks do not necessarily occur in pairs; a reverse shock can be formed without a forward shock nearby.

Whang, Y. C.↗
DOE OSTI2024

Uniaxial strain tuning of charge modulation and singularity in a kagome superconductor

Tunable quantum materials hold great potential for applications. Of special interest are materials in which small lattice strain induces giant electronic responses. The kagome compounds AV 3 Sb 5 (A = K, Rb, Cs) provide a testbed for electronic tunable states. In this study, through angle-resolved photo- emission spectroscopy, we provide comprehensive spectroscopic measure- ments of the electronic responses induced by compressive and tensile strains on the charge-density-wave (CDW) and van Hove singularity (VHS) in CsV 3 Sb 5 . We observe a tripling of the CDW gap magnitudes with ~ 1% strain. Simulta- neously, changes of both energy and mass of the VHS are observed. Combined, this reveals an anticorrelation between the unconventional CDW order para- meter and the mass of the VHS, and highlight the role of the latter in the superconducting pairing. The substantial electronic responses uncover a rich strain tunability of the versatile kagome system in studying quantum inter- plays under lattice variations.

electronic properties and materials↗
DOE OSTI2020

Lightwave terahertz quantum manipulation of nonequilibrium superconductor phases and their collective modes

In this work, we present a gauge-invariant density matrix description of nonequilibrium superconductor (SC) states with spatial and temporal correlations driven by intense terahertz (THz) lightwaves. We derive superconductor Bloch-Maxwell equations of motion that extend Anderson pseudospin models to include the Cooper pair center-of-mass motion and electromagnetic propagation effects. We thus describe quantum control of dynamical phases, collective modes, quasiparticle coherence, and high nonlinearities during cycles of carrier wave oscillations, which relates to our recent experiments. Coherent photogeneration of a nonlinear supercurrent with a dc component, achieved via condensate acceleration by an effective lightwave field, dynamically breaks the equilibrium inversion symmetry. Experimental signatures include high harmonic light emission at equilibrium-symmetry-forbidden frequencies, Rabi-Higgs collective modes and quasiparticle coherence, and nonequilibrium moving condensate states tuned by few-cycle THz fields. We use such lightwaves as an oscillating accelerating force that drives strong nonlinearities and anisotropic quasiparticle populations to control and amplify different classes of collective modes, e.g., damped oscillations, persistent oscillations, and overdamped dynamics via Rabi flopping. Recent phase-coherent nonlinear spectroscopy experiments can be modeled by solving the full nonlinear quantum dynamics including self-consistent light-matter coupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Revisiting superconductivity in the extended one-band Hubbard model: Pairing via spin and charge fluctuations

The leading superconducting instabilities of the two-dimensional extended repulsive one-band Hubbard model within spin-fluctuation pairing theory depend sensitively on electron density, band, and interaction parameters. We map out the phase diagrams within a random-phase-approximation spin- and charge-fluctuation approach, and find that while B 1g (d x 2 –y 2 ) and B 2g (d xy ) pairing dominates in the absence of repulsive longer-range Coulomb interactions V NN , the latter induces pairing in other symmetry channels, including, e.g., A 2g (g-wave), nodal A 1g (extended s-wave), or nodal E u (p-wave) spin-triplet superconductivity. At the lowest temperatures, transition boundaries in the phase diagrams between symmetry-distinct spin-singlet orders generate complex time-reversal symmetry broken superpositions. By contrast, we find that boundaries between singlet and triplet regions are characterized by first-order transitions. Finally, motivated by recent photoemission experiments, we have determined the influence of an additional explicitly attractive nearest-neighbor interaction, V NN < 0, on the superconducting gap structure. Furthermore, depending on the electronic filling, such an attraction boosts E u (p-wave) spin-triplet or B 1g (d x 2 –y 2 ) spin-singlet ordering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Particle deceleration for collective QED signatures

Frequency upshifts have been proposed as a first experimental signature of collective effects in quantum electrodynamic cascade generated electron–positron pair plasmas. Since the high effective masses of generated pairs will reduce any frequency change, stopped pairs at a minimal Lorentz factor in the lab frame were thought to be the dominant contribution to the laser upshift. However, we demonstrate that only considering stopped particles unduly neglects the contributions of particles re-accelerated in the laser propagation direction. Re-accelerated particles should, on a per particle basis, affect the laser more strongly and over a much longer timescale. To maximize particle contributions to the laser upshift, we consider a Laguerre–Gaussian (LG) mode laser beam to better reflect generated pairs. Furthermore, the LG mode does not have an advantage in particle deceleration and re-acceleration when compared against a Gaussian beam, but the LG mode can maintain particle contributions for a longer duration, allowing for more pair density accumulation. Deceleration with a structured beam to keep pairs within the laser should create a larger upshift, thereby lowering the demands on the driving laser.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2018

Observational Evidence for Langmuir Wave Collapse in the Source Region of a Solar Type III Radio Burst

High-time-resolution in situ wave observations show that Langmuir waves associated with solar type III radio bursts often occur as coherent localized one-dimensional magnetic-field-aligned wave packets with short durations of a few milliseconds and peak intensities well above the strong turbulence thresholds. In this paper, we report observations of a wave packet obtained by the time domain sampler of the STEREO WAVES experiment, which is unique in the sense that it is the most intense wave packet ever detected in association with a solar type III radio burst, with a peak intensity Et ∼ 107 mVm(sup-1). We show that this wave packet provides evidence for (1) oscillating two-stream instability (OTSI), (2) a collapsing soliton formed as a result of OTSI, (3) the formation of a soliton-caviton pair, and (4) excitation of second and third harmonic electromagnetic waves. We also show that the peak intensity and spatial width satisfy the threshold condition for this wave packet to be the collapsing Langmuir wave packet formed as a result of nucleation processes even when δn(sub b) > δn(sub p), where δn(sub b) and δn(sub p) are the levels of background and ponderomotive-force-induced density fluctuations, respectively. Thus, these observations provide unambiguous evidence for the spatial collapse of Langmuir waves in the source region of a type III radio burst, and the observed spectral evidence for OTSI and the ponderomotive-force-induced density cavity strongly suggest that OTSI is mostly likely responsible for the collapse of the observed wave packet.

Radio↗