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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
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 OSTI2021

Multigap electron-phonon superconductivity in the quasi-one-dimensional pnictide K 2 Mo 3 As 3

In this work, we show, using density functional calculations, that quasi-one-dimensional K 2 Mo 3 As 3 , which is closely related to K 2 Cr 3 As 3 and has very similar superconducting properties, is not close to magnetism and has conventional s wave electron-phonon superconductivity. This superconductivity is of multigap character due to different coupling on different Fermi surface sheets. This is discussed in relation to the properties of this family of quasi-one-dimensional pnictide superconductors. The results show that this family of superconductors provides a unique opportunity for studying the interplay of spin fluctuations and electron-phonon superconductivity in transition metal pnictides, and offer a path for sorting out the different proposed superconducting scenarios in this fascinating family of pnictide superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Improvement of the AC orbit bump method of local kick factor measurement using reference bunches

Here we have improved the AC orbit bump technique of local kick factor measurement. This technique, developed at NSLS-II a few years ago, is based on local sine-wave excitation of the electron beam by four fast correctors adjacent to the impedance location. By implementing reference bunches and the time gate function of beam position monitors, we are now able to measure the AC orbits of bunches with different intensities simultaneously. This improvement allows us to obtain the impedance-driven orbit distortion in a single measurement, significantly improving the measurement accuracy and reducing the measurement time.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Probing iron in Earth’s core with molecular-spin dynamics

Dynamic compression of iron to Earth-core conditions is one of the few ways to gather important elastic and transport properties needed to uncover key mechanisms surrounding the geodynamo effect. Herein, a machine-learned ab initio derived molecular-spin dynamics (MSD) methodology with explicit treatment for longitudinal spin-fluctuations is utilized to probe the dynamic phase-diagram of iron. This framework uniquely enables an accurate resolution of the phase-transition kinetics and Earth-core elastic properties, as highlighted by compressional wave velocity and adiabatic bulk moduli measurements. In addition, a unique coupling of MSD with time-dependent density functional theory enables gauging electronic transport properties, critically important for resolving geodynamo dynamics.

58 GEOSCIENCES↗
DOE OSTI2021

Imaging ring-current wave packets in the helium atom

We study the reconstruction of a wave packet and the corresponding electron dynamics in an atom via photoelectron angular distributions (PADs) in a pump-probe scheme as a function of time delay. The method is applied to the superposition of ground and one or two excited states in helium atom representing field-free charge migrations on the attosecond timescale in form of ring currents around the core. It is based on the interference between one- and two-photon transitions from ground and excited states into the continuum. In the reconstruction predictions of first- and second-order perturbation theory are used to determine the unknown phases and amplitudes from the PADs, which we simulate via solutions of the time-dependent Schrödinger equation in single-active-electron approximation. Results of calculations show that the reconstruction technique works well for peak laser intensities less than 10 13 W/cm 2 . Knowledge of the electric field of the probe pulse is required with shot-to-shot variations of carrier-to-envelope phase and peak intensity of up to 10% and 20%, respectively. The relevance of different one- and two-photon pathways for the reconstruction as a function of peak intensity and pulse duration is analyzed—specifically their role for ultrashort probe pulses with broad bandwidths.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1972

The method of models in variational scattering calculations.

It is shown that difficulties in atomic scattering calculations that stem from the use of inexact target wave functions can be overcome by employing the so-called method of models, provided that the projectile is distinguishable from the atomic electrons. The proposed method of models consists in replacing the target hamiltonian by a model hamiltonian, of which the appropriate target state is an eigenfunction. A connection with the positron scattering work of Peterkop and Rabik (1971) has been established.

Drachman, R. J.↗
NASA NTRS1980

New atomic data for Fe/+19/

New atomic data are tabulated for Fe(+19). The electron collision strengths are calculated using the 'distorted wave' approximation and results are presented for several energies of the exciting electron. The populations of the ground levels are calculated as a function of electron density under conditions appropriate to solar flares and tokamak plasmas. Theoretical intensity ratios are tabulated for the UV lines.

Bhatia, A. K.↗
NASA NTRS1982

Coupled cavity traveling wave tube with velocity tapering

A coupled cavity traveling wave tube with a velocity taper, which affords beam wave resynchronization and thereby enhances is described. The wave velocity reduction is achieved by reducing the resonant frequencies of the individual resonant cavities as a function of the distance from the electron gun, through changes in internal cavity dimensions. The required changes in cavity dimensions can be accomplished by gradually increasing the cavity radius decreasing the gap length from cavity to cavity. The velocity reduction is carried out without an increase in circuit resistive losses and the upper and lower cut off frequencies are reduced in approximately the same manner.

Connolly, D. J.↗
NASA NTRS2003

Mass Polarization Effect in He-like Ions: First and Second Order

In a paper with a similar title Yamanaka has calculated the mass polarization effect (to first order in mu/M for several low-lying states of the two-electron atoms and ions with atomic number Z from 2 to 10. Here we improve the previous results by using Hylleraas variational wave functions with up to 560 terms and extend the calculation to include some additional states and the Z=1ground state. In addition, we compute the second-order effect using the method of pseudostate summation. In one appendix another method of computation is discussed and used as a check, while the energies of the Z=1 ions are presented and discussed in a second appendix.

Bhatia, A. K.↗
DOE OSTI2018

Incoherent Scattering of Electromagnetic Waves by Langmuir Fluctuations Trapped in a Plasma Density Well

Incoherent scattering of a probing wave by Langmuir fluctuations trapped and enhanced near a local minimum of the electron density (plasma density well) in plasma with a parabolic density profile is considered. Steady-state amplitudes of fluctuations are calculated for arbitrary velocity distribution functions of plasma particles with allowance for electron collisions. It is shown that quasi-periodic oscillations with two characteristic scales can be present in the spectrum of the plasma line. The smaller scale is due to the wellknown effect of discretization of the spectrum of Langmuir fluctuations in a plasma density well. The larger scale is associated with the generation of scattered waves in two spatial regions and subsequent interference of these waves at the exit from the density well. Oscillations with this scale are more stable under unsteady plasma conditions and can be more often observed in experiments. The results of this work can be used to experimentally determine the plasma parameters, such as the electron collision frequency and the size and lifetime of the plasma density well.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Magnetic interactions and excitations in SrMnSb 2

The magnetic interactions in the antiferromagnetic (AFM) Dirac semimetal candidate SrMnSb 2 are investigated using ab initio linear response theory and inelastic neutron scattering (INS). Our calculations reveal that the first two nearest in-plane couplings (J 1 and J 2 ) are both AFM in nature, indicating a significant degree of spin frustration, which aligns with experimental observations. The orbital resolution of exchange interactions shows that J 1 and J 2 are dominated by direct and superexchange, respectively. In a broader context, a rigid-band model suggests that electron doping fills the minority spin channel and results in a decrease in the AFM coupling strength for both J 1 and J 2 . To better compare with INS measurements, we calculate the spin-wave spectra within a linear spin-wave theory, utilizing the computed exchange parameters. Although the calculated spin-wave spectra somewhat overestimate the magnon bandwidth, they exhibit overall good agreement with measurements from INS experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Electronic and Vibrational Properties of LiBO{sub 2} Crystals

On the basis of the density functional theory using the CRYSTAL code, electronic and vibrational properties of lithium metaborate in the monoclinic and tetragonal phases are studied. The band spectra, elastic moduli, long-wave vibrational frequencies at the point Г, dynamic charges, and acoustic velocities are calculated for both phases. The influence of structural features and short-range order in trigonal BO{sub 3}- and tetragonal BO{sub 4}- groups on the significant difference in physical properties in the low-temperature and high-temperature phases of LiBO{sub 2} crystal is established.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

State Preparation of Antisymmetrized Geminal Power on a Quantum Computer without Number Projection

The antisymmetrized geminal power (AGP) is equivalent to the number projected Bardeen–Cooper–Schrieffer (PBCS) wave function. It is also an elementary symmetric polynomial (ESP) state. We generalize previous research on deterministically implementing the Dicke state to a state preparation algorithm for an ESP state, or equivalently AGP, on a quantum computer. Our method is deterministic and has polynomial cost, and it does not rely on number symmetry breaking and restoration. We also show that our circuit is equivalent to a disentangled unitary paired coupled cluster operator and a layer of unitary Jastrow operator acting on a single Slater determinant. Here, the method presented herein highlights the ability of disentangled unitary coupled cluster to capture nontrivial entanglement properties that are hardly accessible with traditional Hartree–Fock based electronic structure methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Revisiting Competing Paths in Electrochemical CO 2 Reduction on Copper via Embedded Correlated Wavefunction Theory

We re-evaluate two key steps in the mechanism of CO 2 reduction on copper at a higher level of theory capable of correcting inherent errors in density functional theory (DFT) approximations, namely, embedded correlated wavefunction (ECW) theory. Here, we consider the CO reduction step on Cu(111), which is critical to understanding reaction selectivity. Here, we optimize embedding potentials at the periodic plane-wave DFT level using density functional embedding theory (DFET). All possible adsorption sites (adsites) for each adsorbate then are screened with ECW theory at the catalytically active site to refine the local electronic structure. Unsurprisingly, DFT and ECW theory predict different adsite preferences, largely because of DFT’s inability to properly situate the CO 2π* level. Differing preferred adsites suggest that different reaction pathways could emerge from DFT versus ECW theory. Starting from these preferred ECW theory adsites, we then obtain reaction pathways at the plane-wave DFT level using the climbing-image nudged elastic band method to determine minimum energy paths. Thereafter, we perform ECW calculations at the catalytically active site to correct the energetics at each interpolated structure (image) along the reaction pathways. Via this approach, we confirm that the first step in CO reduction via hydrogen transfer on Cu(111) is to form hydroxymethylidyne (*COH) instead of formyl (*CHO). Although the prediction to preferentially form *COH is consistent with that of DFT, the two theories predict quite different structural and mechanistic behaviors, suggesting that verification is needed for other parts of the mechanism of CO 2 reduction, which is the subject of ongoing work.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Pomeranchuk instability from electronic correlations in CsTi 3 Bi 5 kagome metal

Electronic nematicity, the spontaneous breaking of rotational symmetry, has emerged as a key instability in correlated quantum systems. CsTi 3 Bi 5 , a kagome metal of the AV 3 Sb 5 (A = K, Rb, Cs) family, hosts rich unconventional electronic phases, yet the origin of its nematicity remains unsettled. Here, we combine polarization-dependent angle-resolved photoemission spectroscopy with functional renormalization group calculations on a fully interacting ab initio model. We reveal an orbital-selective nematic deformation in the low-energy band structure and identify a finite angular momentum (d-wave) Pomeranchuk instability driven by electronic correlations in specific orbital channels and detuning from Van Hove singularities. Our results establish a direct link between orbital selectivity and symmetry-breaking instabilities in CsTi 3 Bi 5 , providing a microscopic framework for nematic order in kagome systems.

Bigi, Chiara [Synchrotron SOLEIL, Saint-Aubin (Fra↗
DOE OSTI2026

4-Electron Oxygen Reduction Reaction (ORR) with Iron Phthalocyanine (FePc) Functionalized Nanowire Templated-3D Fuzzy Graphene (NT-3DFG)

Iron phthalocyanine (FePc) is a promising alternative to platinum-based catalysts for sustainable energy devices; however, the plane-symmetry of Fe-N 4 sites, random aggregation, and poor conductivity of FePc present major barriers for their application as oxygen reduction reaction (ORR) electrocatalysts. Here, we report the synergistic effects of FePc electrocatalysts supported by a nanowire-templated three-dimensional fuzzy graphene (FePc@NT-3DFG) substrate. The in situ functionalized oxygen groups (iFOGs) at the edge of NT-3DFG localize Fe active sites in FePc under alkaline ORR conditions. With a uniform FePc distribution through many single layers of graphene, the NT-3DFG substrates improve O 2 adsorption and catalytic activity while stabilizing the electrochemical activity during reactions. The FePc@NT-3DFG catalyst exhibits fast ORR kinetics with an extremely low Tafel slope of 28.3 ± 2.7 mV dec −1 , a higher half-wave potential of 0.911 ± 0.004 V (vs RHE), and notable long-term stability at 0.5 V (vs RHE) of 96.0 ± 0.4% retention after 30 h. Surface chemistry spectra validate electronic configuration modification of Fe at the iFOGs. Density functional theory calculations indicate that the extra layers of graphene improve oxygen adsorption. Moreover, additional exploration of other transition metal phthalocyanines supports the effects of iFOGs through the transition toward 4e − ORR. This work offers an expanded strategy for active site modification through edge-based graphene substrates for 4e − ORR.

X-ray absorption spectroscopy↗
DOE OSTI2019

Adhesion at the Ta(Mo)/NiTi Interface

The atomic and electronic structures of Me(110)/NiTi(110) and TiO{sub 2}(100)/Me(110) interfaces (where Me = Ta, Mo) have been studied by the projector augmented-wave method in the framework of the density functional theory. It is established that the formation of intermediate oxide layers at the metal–oxide interface can lead to decreased adhesion at the interface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Emergent phenomena at oxide interfaces studied with standing-wave photoelectron spectroscopy

Emergent phenomena at complex-oxide interfaces have become a vibrant field of study in the past two decades due to the rich physics and a wide range of possibilities for creating new states of matter and novel functionalities for potential devices. The electronic-structural characterization of such phenomena presents a unique challenge due to the lack of direct yet nondestructive techniques for probing buried layers and interfaces with the required Ångstrom-level resolution, as well as element and orbital specificity. In this Review, we survey several recent studies wherein soft x-ray standing-wave photoelectron spectroscopy—a relatively newly developed technique—is used to investigate buried oxide interfaces exhibiting emergent phenomena such as metal-insulator transition, interfacial ferromagnetism, and two-dimensional electron gas. The advantages, challenges, and future applications of this methodology are also discussed.

36 MATERIALS SCIENCE↗