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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Charge singlets and orbital-selective charge density wave transitions

The possibility of “orbitally selective Mott transitions” within a multiband Hubbard model, in which one orbital with large on-site electron-electron repulsion U 1 is insulating and another orbital, to which it is hybridized, with small U –1 , is metallic, is a problem of long-standing debate and investigation. In this paper we study an analogous phenomenon, the coexistence of metallic and insulating bands in a system of orbitals with different electron-phonon coupling. To this end, we examine two variants of the bilayer Holstein model: a uniform bilayer and a “Holstein-metal interface” where the electron-phonon coupling, λ, is zero in the “metallic” layer. In the uniform bilayer Holstein model, charge density wave (CDW) order dominates at small interlayer hybridization t 3 , but decreases and eventually vanishes as t 3 grows, providing a charge analog of singlet (spin liquid) physics. In the interface case, we show that CDW order penetrates into the metal layer and forms long-range CDW order at an intermediate ratio of inter- to intralayer hopping strengths, 1.4 ≲ t 3 /t ≲ 3.4. Furthermore, this is consistent with the occurrence of an “orbitally selective CDW” regime at weak t3 in which the layer with λ 1 ≠ 0 exhibits long-range charge order, but the “metallic layer” with λ –1 = 0, to which it is hybridized, does not.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Phase-resolved terahertz nanoimaging of W Te 2 microcrystals

The terahertz (THz) electrodynamics of few-layer W⁢Te 2 is dominated by the plasmon response. However, THz surface plasmons (SPs) with long wavelengths in two-dimensional exfoliated crystals are typically confined by the lateral geometry. Direct visualization of the plasmonic standing wave patterns is challenging due to the spatial confinement and low quality factor of the SP, especially for samples that are only a few monolayers thick. Here, we resolve subtle real-space features of the plasmonic response of W⁢Te 2 by augmenting more common scattering amplitude experiments with the phase contrast accomplished within the time-domain version of THz nanoimaging. Amplitude and phase images allow us to quantitatively evaluate the evolution of the plasmonic response at cryogenic temperatures in samples with variable thickness from 3 to 12 monolayers. Further, the proposed imaging modality is universally applicable to the THz near-field nanoscopy of low-dimensional materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Transformer spin-triplet superconductivity at the onset of isospin order in bilayer graphene

We consider the origin of superconductivity found recently in Bernal bilayer graphene at the onset of isospin-polarized order, trying to infer the pairing mechanism and superconducting order from the measurements available to date. The superconductivity is induced by a parallel magnetic field and persists well above the Pauli limit, indicating an unconventional scenario of quantum-critical pairing, where soft fluctuations of isospin give rise to spin-triplet superconductivity. We consider the scenario in which the pairing interaction is entirely repulsive, which stands in contrast to the typical quantum-critical pairing mechanisms. Superconductivity emerges through a “transformer” mechanism where, in the presence of an in-plane magnetic field, the incipient valley polarization converts a frequency-independent repulsion into one with a strong nonmonotonic frequency dependence. Such an interaction enables a nonzero solution for the pairing gap function that changes sign as a function of frequency. Furthermore, the same mechanism holds at zero field in the presence of spin-orbit coupling, providing a likely explanation for the recently observed superconductivity in bilayer graphene on the WSe 2 monolayer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Computation of forces and stresses in solids: Towards accurate structural optimization with auxiliary-field quantum Monte Carlo

The accurate computation of forces and other energy derivatives has been a long-standing challenge for quantum Monte Carlo methods. A number of technical obstacles contribute to this challenge. We discuss how these obstacles can be removed with the auxiliary-field quantum Monte Carlo (AFQMC) approach. AFQMC is a general, high-accuracy, many-body total-energy method for molecules and solids. The implementation of back-propagation for pure estimators allows direct calculation of gradients of the energy via the Hellmann-Feynman theorem. A planewave basis with norm-conserving pseudopotentials is used for the study of periodic bulk materials. Completeness of the planewave basis minimizes the effect of so-called Pulay terms. The ionic pseudopotentials, which can be incorporated in AFQMC in exactly the same manner as in standard independent-electron methods, regulate the force and stress estimators and eliminate any potential divergence of the Monte Carlo variances. The resulting approach allows applications of full geometry optimizations in bulk materials. As a result, it also paves the way for many-body computations of the phonon spectrum in solids.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Direct experimental evidence of tunable charge transfer at the LaNiO 3 / CaMnO 3 ferromagnetic interface

Interfacial charge transfer in oxide heterostructures gives rise to a rich variety of electronic and magnetic phenomena. Designing heterostructures where one of the thin-film components exhibits a metal-insulator transition opens a promising avenue for controlling such phenomena both statically and dynamically. In this work, we utilize a combination of depth-resolved soft x-ray standing-wave and hard x-ray photoelectron spectroscopies in conjunction with polarization-dependent x-ray absorption spectroscopy to investigate the effects of the metal-insulator transition in LaNiO 3 on the electronic and magnetic states at the LaNiO 3 /CaMnO 3 interface. Here, we report a direct observation of the reduced effective valence state of the interfacial Mn cations in the metallic superlattice with an above-critical LaNiO 3 thickness (6 unit cells, u.c.) facilitated by the charge transfer of itinerant Ni 3d e g electrons into the interfacial CaMnO 3 layer. Conversely, in an insulating superlattice with a below-critical LaNiO 3 thickness of 2 u.c., a homogeneous effective valence state of Mn is observed throughout the CaMnO 3 layers due to the blockage of charge transfer across the interface. The ability to switch and tune interfacial charge transfer enables precise control of the emergent ferromagnetic state at the LaNiO 3 /CaMnO 3 interface and, thus, has far-reaching consequences on the future strategies for the design of next-generation spintronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Antiferromagnet to ferromagnet crossover driven by nonmagnetic Co doping in heavy-fermion YbRh 3 Si 7

YbRh 3 ⁢Si 7 is a heavy fermion compound that stands out among Yb-based heavy fermions, with its relatively high magnetic ordering temperature and large Yb-Yb distance. To investigate the origin of the magnetic properties in this compound, we synthesized Co doped YbRh 3⁢ Si 7 , achieving a record-high ferromagnetic ordering temperature T C =15.6K, only limited by the Co solubility of 20%. Furthermore, we find a crossover from antiferromagnetic to ferromagnetic order with Co doping. Additionally, the specific heat and magnetotransport measurements show heavy fermion behavior and the persistence of Kondo latticelike behavior in the Yb⁢(Rh 1-x Co x ) 3⁢ Si 7 series.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Interplay of broken symmetry and delocalized excitations in the insulating state of 1 T –Ta⁢S 2

Coexistence of localized and extended excitations is central to the macroscopic properties of correlated materials. For 5⁢d transition-metal compounds, electron correlations alone generally do not lead to a metal-insulator (Mott) transition, with insulating behavior usually resulting from their coupling with magnetic ordering and/or structural distortions. 1⁢T–Ta⁢S 2 is a prototypical example of such correlated insulating behavior, with a high-symmetry metallic phase transforming into a distorted, charge-density wave (CDW) insulating state at low temperatures. The nature of the insulating phase as well as the existence and relevance of the localized electron physics remains debated. We resolve this standing controversy in 1⁢T–Ta⁢S 2 combining resonant inelastic x-ray spectroscopy and first-principles calculations. We observe five electronic excitations arising from the interband transitions of the Ta 5d orbitals and the S 3⁢p ligand state, with none of the excitations on the order of the Mott gap. These excitations cannot be explained within the framework of standard multiplet calculations that assume a localized wave function, but instead, are captured by a band-theory framework accounting for the low symmetry of the crystal field in the CDW state. Our findings suggest that the electronic properties of 1T–Ta⁢S 2 are dominated in the visible by both plasmonic quasiparticles and interband transitions, with no resonance associated with a putative Mott transition observed in the 0–3 eV energy range. Finally, our discovery provides insights into the electron localization and the Mott vs band-insulator debate in 1T–Ta⁢S 2 and other transition-metal materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Analytical model and dynamical phase-field simulation of terahertz transmission across ferroelectrics

Here, we theoretically investigate the steady-state transmission of continuous terahertz (THz) wave across a freestanding ferroelectric slab. Based on the Landau-Ginzburg-Devonshire theory of ferroelectrics and the coupled equations of motion for polarization and electromagnetic (EM) waves, we derive the analytical expressions of the frequency- and thickness-dependent dielectric susceptibility and transmission coefficient at the thin slab limit in the harmonic excitation regime. When the slab thickness is much smaller than the THz wavelength in the ferroelectric, the analytical predictions agree well with the numerical simulations from a dynamical phase-field model that incorporates the coupled dynamics of strain, polarization, and EM wave in multiphase systems. At larger thicknesses, the transmission is mainly determined by the frequency-dependent attenuation of THz waves in the ferroelectric and the formation of a standing polarization/THz wave. Our results advance the understanding of the interaction between THz wave and ferroelectrics and suggest the potential of exploiting ferroelectrics to achieve low-heat-dissipation, nonvolatile voltage modulation of THz transmission for high-data-rate wireless communication.

36 MATERIALS SCIENCE↗
DOE OSTI2024

First-order structural phase transition at low temperature in GaPt 5 P and its rapid enhancement with pressure

Single crystals of X Pt 5 ⁢P (X = Al, Ga, and In), belonging to the 1-5-1 family of compounds, were grown from a Pt-P solution at high temperatures, and measurements of the ambient pressure, temperature-dependent magnetization, resistivity, and x-ray diffraction were made. Additionally, the ambient-pressure Hall resistivity and temperature-dependent resistance under pressure were measured on GaPt 5 ⁢P. All three compounds have a tetragonal P4/mmm crystal structure at room temperature with metallic transport and weak diamagnetism over the 2–300 K temperature range. Surprisingly, at ambient pressure, both the transport and magnetization measurements on GaPt 5 ⁢P show a steplike feature in the 70–90 K region, suggesting a possible structural phase transition. Neither AlPt 5 ⁢P nor InPt 5 ⁢P have any signatures of a phase transition in their temperature-dependent electrical resistance and magnetization data. Both the hysteretic nature and sharpness of the features in the GaPt 5 ⁢P data suggest that the transition is first-order. Further, single-crystal x-ray diffraction measurements provided further details of the structural transition with a possibility of a crystal symmetry different from P⁢4/mmm below the transition temperature. The transition is characterized by anisotropic changes in the lattice parameters and a volume collapse with respect to the high-temperature tetragonal crystal structure. Furthermore, satellite peaks are observed at two distinct and nonequivalent wave vectors (0, 0, 0.5) and (0.5, 0.5, 0.5), and density functional theory calculations present phonon softening, especially at (0.5, 0.5, 0.5), as a possible driving mechanism. Additionally, we find that the structural transition temperature increases rapidly with increasing pressure, reaching room temperature by ~2.2 GPa, highlighting the high degree of pressure sensitivity of GaPt 5 ⁢P and fragile nature of its room-temperature structure. Even though the volume collapse and extreme pressure sensitivity suggest chemical pressure should drive a similar structural change in AlPt 5⁢ P, where both unit-cell dimensions and volume are smaller, its structure is found to be the same as that of the room-temperature GaPt 5 ⁢P. Overall, GaPt 5 ⁢P stands out as a sole member of the 1-5-1 family of compounds for which a temperature-driven structural change has been observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Synthesis of Mg2IrH5: A potential pathway to high-Tc hydride superconductivity at ambient pressure

Following long-standing predictions associated with hydrogen, high-temperature superconductivity has recently been observed in several hydride-based materials. Nevertheless, these high-Tc phases only exist at extremely high pressures, and achieving high transition temperatures at ambient pressure remains a major challenge. Recent predictions of the complex hydride Mg2IrH6 may help overcome this challenge with calculations of high-Tc superconductivity (65K

High-temperature superconductors↗
DOE OSTI2025

Coexistence of ordered and disordered vacancies in tungsten diboride with a broken hexagonal symmetry

As an important member of transition-metal borides, tungsten diboride (i.e., WB 2+𝑥 ) contains complex atomic vacancies with the originally assigned hexagonal symmetries, exhibiting many fascinating properties such as superconductivity and superior hardness. However, due to the difficulties in exploring atomic vacancies of transition-metal borides, the actual structure and composition of WB 2+𝑥 have been long-standing unsettled issues, which have impeded in-depth understanding of its structural stability and origins of such extraordinary properties. Here, we report a systematic investigation of the crystal structure of high-pressure synthesized WB 2+𝑥 samples by combination of state-of-the-art diffraction techniques and microstructural observations, leading to the discovery of an unusual coexistence of both the ordered and disordered atomic vacancies in WB 2+𝑥 with a broken hexagonal symmetry that can be well described by a dual-phase model involving hP12-W 0.70 ⁢B 1.73 and P1-W 0.75⁢ B 1.64 . Superposition of thin sample layers with disordered vacancies along the [001] or [110] direction is revealed to produce ordered vacancies, rationalizing the observed size-dependent symmetry breaking. In conclusion, these findings not only provide solid foundations for studying the phase stability and properties of this boride but also give powerful insights into how the intricate atomic vacancies can influence crystal structures of transition-metal borides.

high pressure↗
DOE OSTI2021

Spectroscopy of 33 Mg with knockout reactions

In this work, the structure of 33 Mg was investigated by means of two knockout reactions, one-neutron removal from 34 Mg and one-proton removal from 34 Al. Using comparative analysis of the population of observed excited states in the residual 33 Mg, the nature of these states can be deciphered. In addition, the long-standing controversy about the parity of the 33 Mg ground state is resolved using momentum distribution analysis, showing a clear signature for negative parity. Partial cross section measurements are compared with the results of eikonal reaction theory combined with large-scale shell model calculations of this complex nucleus located in the island of inversion, where configuration mixing plays a major role.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Implications of PREX-2 on the electric dipole polarizability of neutron-rich nuclei

Background: The recent announcement by the PREX collaboration of an unanticipated thick neutron skin in 208 Pb ($R^{208}_{skin}$) has challenged the understanding of neutron-rich matter in the vicinity of nuclear saturation density. Whereas earlier constraints indicate that the symmetry energy is relatively soft, the PREX-2 result seems to suggest the opposite. Purpose: To confront constraints on the symmetry energy obtained from measurements of the electric dipole polarizability against those informed by the PREX-2 measurement of $R^{208}_{skin}$ and by the correlations that it entails. Methods: Here, covariant energy density functionals informed by the properties of finite nuclei are used to compute the electric dipole response of 48 Ca, 68 Ni, 132 Sn, and 208 Pb. The set of functionals used in this work are consistent with experimental data, yet are flexible enough in that they span a wide range of values of $R^{208}_{skin}$ Results: It is found that theoretical predictions of the electric dipole polarizability that are consistent with the PREX-2 measurement systematically overestimate the corresponding values extracted from the direct measurements of the distribution of electric dipole strength. Conclusions: The neutron skin thickness of 208 Pb extracted from parity violating electron scattering and the electric dipole polarizability measured in photoabsorption experiments are two of the cleanest experimental tools used to constrain the symmetry energy around nuclear saturation density. However, the recent value of $R^{208}_{skin}$ that suggests a fairly stiff symmetry energy stands in stark contrast to the conclusions derived from the electric dipole polarizability. At present, I offer no solution to this dilemma.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Neutron stars with a crossover equation of state

The question of whether quark matter exists in neutron stars is a long standing one. Generally one finds that a first order phase transition from baryons to quarks softens the equation of state so much that the star would collapse into a black hole. We consider a crossover equation of state, similar to the crossover that is found in lattice QCD studies at finite temperature and zero or small baryon chemical potentials. Finally, we find that with reasonable parameters it may be possible to support neutron stars up to about 2.2 solar masses. In that case 1% to 10% of the pressure would be contributed by quark matter in the central core of the highest mass stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Nucleon-nucleon scattering with perturbative pions: The uncoupled P-wave channels

Here, the uncoupled P-wave channels of nucleon-nucleon scattering are studied in an effective field theory (EFT) including a perturbative dibaryon field and perturbative pions. Good agreement between EFT results and the Nijmegen partial wave analysis is observed up to a center-of-mass momentum k ≈ 400 MeV. Using a method that combines renormalization and fitting together, the long-standing convergence problem of EFTs in these channels with perturbative pions, for momenta above the pion mass is addressed from a new perspective.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Green's function knockout formalism

Knockout nuclear reactions, in which a nucleon is removed from a nucleus as a result of the collision with another nucleus, have been widely used as an experimental tool, both to populate isotopes further removed from stability and to obtain information about the single-particle nature of the nuclear spectrum. In order to fully exploit the experimental information, theory is needed for the description of both the structure of the nuclei involved, and the dynamics associated with the nucleon removal mechanisms. Here, the standard approach, using theoretical shell-model spectroscopic factors for the structure description coupled with an eikonal model of reaction, has been successful when used in the context of the removal of valence nucleons in nuclei close to stability. However, it has been argued that the reaction theory might need to be revisited in the case of exotic nuclei, more specifically for highly asymmetric nuclei in which the deficient species (neutrons or protons) is being removed. We present here a new formalism for the nucleon-removal and -addition reaction through knockout and transfer reactions, that treats consistently structure and reaction properties using dispersive optical potentials. In particular, our formalism includes the dynamical effects associated with the removal of a nucleon from the projectile, which might explain the long standing puzzle of the quenching of spectroscopic factors in nuclei with extreme neutrons-to-protons ratios.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Description of the multinucleon transfer mechanism for Ca 48 + Pu 244 and Kr 86 + Pt 198 reactions in a quantal transport approach

Multinucleon transfer (MNT) reactions involving heavy projectile and target combinations stand as a promising method for synthesizing new neutron-rich exotic nuclei, which may not be possible using hot or cold fusion reactions or fragmentation. Exploring the mechanisms behind MNT reactions is essential and it requires a comprehensive theoretical framework that can explain the physical observables in these reactions. This work aims to show that the quantal diffusion approach based on the stochastic mean-field (SMF) theory is capable of explaining the reaction dynamics observed in MNT reactions. Primary product mass distributions in 48 Ca + 244 Pu reaction at E c.m. = 203.2 MeV and 86 Kr + 198 Pt reaction at E c.m. = 324.2 MeV are calculated and compared with the available experimental data. In this work, we utilize the time-dependent Hartree-Fock (TDHF) calculations to analyze the mean-field reaction dynamics computationally in the reactions 48 Ca + 244 Pu and 86 Kr + 198 Pt for a broad range of initial angular momenta. Quantal transport description based on the SMF approach is used to calculate quantal diffusion coefficients and mass variances in 48 Ca + 244 Pu and 86 Kr + 198 Pt systems. The primary products arising from quasifission reactions are described by joint probability distribution in the SMF approach and those arising from fusion-fission are estimated by using the statistical deexcitation code gemini + +. Mean values of charge and mass numbers, scattering angles of the primary reaction products, and the total kinetic energies after the collision are calculated within the TDHF framework for a broad range of initial angular momenta. Throughout all the collisions, drift toward the mass symmetry and large mass dispersion associated with this drift are observed. Here, the calculated primary fragment and mass distributions using the SMF approach successfully explain experimental observations for the 48 Ca + 244 Pu and 86 Kr + 198 Pt systems. The primary mass distributions, mean values of binary products, and mass dispersions are determined and results are compared with the available experimental data. The observed agreement between the experimental data and SMF results highlights the effectiveness of the quantal diffusion mechanism based on the SMF approach, which does not include any adjustable parameters other than standard parameters of Skyrme energy density functional.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Ab initio translationally invariant nucleon-nucleus optical potentials

We combine the ab initio symmetry-adapted no-core shell model (SA-NCSM) with the single-particle Green's function approach to construct optical potentials rooted in first principles. Specifically, we show that total cross sections and phase shifts for neutron elastic scattering from a 4 He target with projectile energies between 0.5 and 10 MeV closely reproduce the experiment. In addition, we discuss an important new development that resolves a long-standing issue with spurious center-of-mass motion in the Green's function formalism for many-body approaches. Furthermore, the new development opens a path for first-principle predictions of cross sections for elastic scattering of single-nucleon projectiles, nucleon capture, and deuteron breakup reactions, feasible for a broad range of open-shell spherical and deformed nuclei in the SA-NCSM approach.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗