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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 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Disorder-induced spin excitation continuum and spin-glass ground state in the inverse spinel CuGa 2 O 4

Spinel-structured compounds serve as prototypical examples of highly frustrated systems and are promising candidates for realizing the long-sought quantum spin liquid (QSL) state. However, structural disorder is inevitable in many real QSL candidates and its impact remains a topic of intense debate. In this work, we conduct comprehensive investigations on CuGa 2 ⁢ O 4 , a spinel compound with significant structural disorder, focusing on its thermodynamic properties and spectroscopic behaviors. No long-range magnetic order is observed down to ∼80 mK, as evidenced by magnetic susceptibility, specific-heat, and elastic neutron scattering measurements. More intriguingly, inelastic neutron scattering experiments reveal a broad gapless continuum of magnetic excitations around the Brillouin zone boundary, resembling the magnetic excitation spectra expected for a QSL. Nevertheless, a spin-freezing transition at 𝑇 f ≈ 0.88 K is identified from the cusp in the dc susceptibility curves, where a bifurcation between zero-field-cooling and field-cooling curves occurs. Furthermore, ac susceptibility measurements show a peak close to 𝑇 f at low frequency, which shifts to higher temperature with increasing frequency. These results show that CuGa 2 ⁢ O 4 has a spin-glass ground state, consistent with the establishment of short-range order inferred from the specific-heat measurements. Collectively, these results illustrate the crucial role of disorder in defining the excitation spectrum out of the disordered ground state. Furthermore, our findings shed light onto the broader class of 𝐴⁢𝐵 2 ⁢O 4 spinels and advance our understanding of the spin dynamics in magnetically disordered systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Low Dimensional System Hybrids for Advanced Electronics/Optoelectronics [Slides]

Interacting quantum wells: Type II InAs/GaSb superlattice for high performance infrared detection and imaging – CQD, Northwestern University 2005-2011: – Physics of interacting quantum wells: InAs/GaSb superlattice; – M-structure superlattice; – Materials growth and characterization; – Infrared detector operation and optimization strategies; – Infrared Focal Plane Array (aka. infrared camera). Cylindrical quantum Well In a Nanowire (CWIN): Heterostructuring core/multi-shell nanowires for advanced electronic/optoelectronic devices – CINT,LANL 2012-present: – Si-based Nanowire research overview; – Device physics of NWFETs: Diameter dependence performance; – CWIN design for high performance FET; – Growth and characterization of Si/Ge/Si core/multi-shell NWs; – Towards ultra-short channel length NWFETs.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Theoretical determination of chemical rate constants using novel time-dependent methods

The work completed within the grant period 10/1/91 through 12/31/93 falls primarily in the area of reaction dynamics using both quantum and classical mechanical methodologies. Essentially four projects have been completed and have been or are in preparation of being published. The majority of time was spent in the determination of reaction rate coefficients in the area of hydrocarbon fuel combustion reactions which are relevant to NASA's High Speed Research Program (HSRP). These reaction coefficients are important in the design of novel jet engines with low NOx emissions, which through a series of catalytic reactions contribute to the deterioration of the earth's ozone layer. A second area of research studied concerned the control of chemical reactivity using ultrashort (femtosecond) laser pulses. Recent advances in pulsed-laser technologies have opened up a vast new field to be investigated both experimentally and theoretically. The photodissociation of molecules adsorbed on surfaces using novel time-independent quantum mechanical methods was a third project. And finally, using state-of-the-art, high level ab initio electronic structure methods in conjunction with accurate quantum dynamical methods, the rovibrational energy levels of a triatomic molecule with two nonhydrogen atoms (HCN) were calculated to unprecedented levels of agreement between theory and experiment.

Dateo, Christopher E.↗
DOE OSTI2014

The quantum interference effects in the SC II 4247 Å line of the second solar spectrum

The Sc II 4247 Å line formed in the chromosphere is one of the lines well known, like the Na I D{sub 2} and Ba II D{sub 2}, for its prominent triple-peak structure in Q/I and the underlying quantum interference effects governing it. In this paper, we try to study the nature of this triple-peak structure using the theory of F-state interference including the effects of partial frequency redistribution (PRD) and radiative transfer (RT). We compare our results with the observations taken in a quiet region near the solar limb. In spite of accounting for PRD and RT effects, it has not been possible to reproduce the observed triple-peak structure in Q/I. While the two wing PRD peaks (on either side of central peak) and the near wing continuum can be reproduced, the central peak is completely suppressed by the enhanced depolarization resulting from the hyperfine structure splitting. This suppression remains for all the tested widely different one-dimensional model atmospheres or for any multi-component combinations of them. While multidimensional RT effects may improve the fit to the intensity profiles, they do not appear capable of explaining the enigmatic central Q/I peak. This leads us to suspect that some aspect of quantum physics is missing.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2017

Unipolar Barrier Dual-Band Infrared Detectors

Dual-band barrier infrared detectors having structures configured to reduce spectral crosstalk between spectral bands and/or enhance quantum efficiency, and methods of their manufacture are provided. In particular, dual-band device structures are provided for constructing high-performance barrier infrared detectors having reduced crosstalk and/or enhance quantum efficiency using novel multi-segmented absorber regions. The novel absorber regions may comprise both p-type and n-type absorber sections. Utilizing such multi-segmented absorbers it is possible to construct any suitable barrier infrared detector having reduced crosstalk, including npBPN, nBPN, pBPN, npBN, npBP, pBN and nBP structures. The pBPN and pBN detector structures have high quantum efficiency and suppresses dark current, but has a smaller etch depth than conventional detectors and does not require a thick bottom contact layer.

Ting, David Z.↗
DOE OSTI2013

Quantum ground state effect on fluctuation rates in nano-patterned superconducting structures

In this Letter, we present a theoretical model with experimental verifications to describe the abnormal behaviors of the measured fluctuation rates occurring in nano-patterned superconducting structures below the critical temperature. In the majority of previous works, it is common to describe the fluctuation rate by defining a fixed ground state or initial state level for the singularities (vortex or vortex-antivortex pairs), and then employing the well-known rate equations to calculate the liberation rates. Although this approach gives an acceptable qualitative picture, without utilizing free parameters, all the models have been inadequate in describing the temperature dependence of the rate for a fixed width or the width dependence of the rate for a fixed temperature. Here, we will show that by defining a current-controlled ground state level for both the vortex and vortex-antivortex liberation mechanisms, the dynamics of these singularities are described for a wide range of temperatures and widths. According to this study, for a typical strip width, not only is the vortex-antivortex liberation higher than the predicted rate, but also quantum tunneling is significant in certain conditions and can not be neglected.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Multipartite entanglement in the one-dimensional spin- 1 2 Heisenberg antiferromagnet

Multipartite entanglement refers to the simultaneous entanglement between multiple subsystems of a many-body quantum system. While multipartite entanglement can be difficult to quantify analytically, it is known that it can be witnessed through the quantum Fisher information (QFI), a quantity that can also be related to dynamical Kubo response functions. In this work, we first show that the finite temperature QFI can generally be expressed in terms of a static structure factor of the system, plus a correction that vanishes as T→0. This implies that the static structure factor witnesses multipartite entanglement near quantum critical points at temperatures below a characteristic energy scale of the system. Therefore, in systems with a known static structure factor, we can deduce finite temperature scaling of multipartite entanglement and low temperature entanglement depth without knowledge of the full dynamical response function of the system. This is particularly useful to study 1D quantum critical systems in which sub-power-law divergences can dominate entanglement growth, where the conventional scaling theory of the QFI breaks down. Furthermore, the 1D spin- 1 2 antiferromagnetic Heisenberg model is an important example of such a system, and we show that multipartite entanglement in the Heisenberg chain diverges nontrivially as ~ln(1/T) 3/2 . We verify these predictions with calculations of the QFI using conformal field theory and matrix product state simulations. Finally, we discuss the implications of our results for experiments to probe entanglement in quantum materials, comparing to neutron scattering data in KCuF 3 , a material well described by the Heisenberg chain.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Direct Observation of Ultrafast Hydrogen Bond Strengthening in Liquid Water

Water is one of the most important, yet least understood, liquids in nature. Many anomalous properties of liquid water originate from its well-connected hydrogen bond network, including unusually efficient vibrational energy redistribution and relaxation. An accurate description of the ultrafast vibrational motion of water molecules is essential for understanding the nature of hydrogen bonds and many solution-phase chemical reactions. Most existing knowledge of vibrational relaxation in water is built upon ultrafast spectroscopy experiments. However, these experiments cannot directly resolve the motion of the atomic positions and require difficult translation of spectral dynamics into hydrogen bond dynamics. Here we measured the ultrafast structural response to the excitation of the OH stretching vibration in liquid water with femtosecond temporal and atomic spatial resolution using liquid ultrafast electron scattering. We observed a transient hydrogen bond contraction of roughly 0.04 Å on a timescale of 80 femtoseconds, followed by a thermalization on a timescale of ~1 picosecond. Molecular dynamics simulations reveal the need to treat the distribution of the shared proton in the hydrogen bond quantum mechanically to capture the structural dynamics on the femtosecond timescales. Our experiment and simulations unveiled the intermolecular character of the water vibration preceding the relaxation of the OH stretch.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Surrogate Hessian accelerated structural optimization for stochastic electronic structure theories

In this work, we present an efficient energy-based method for structural optimization with stochastic electronic structure theories, such as diffusion quantum Monte Carlo (DMC). This method is based on robust line-search energy minimization in reduced parameter space, exploiting approximate but accurate Hessian information from a surrogate theory, such as density functional theory. The surrogate theory is also used to characterize the potential energy surface, allowing for simple but reliable ways to maximize statistical efficiency while retaining controllable accuracy. We demonstrate the method by finding the minimum DMC energy structures of the selected flake-like aromatic molecules, such as benzene, coronene, and ovalene, represented by 2, 6, and 19 structural parameters, respectively. In each case, the energy minimum is found within two parallel line-search iterations. The method is near-optimal for a line-search technique and suitable for a broad range of applications. It is easily generalized to any electronic structure method where forces and stresses are still under active development and implementation, such as diffusion Monte Carlo, auxiliary-field Monte Carlo, and stochastic configuration interaction, as well as deterministic approaches such as the random-phase approximation. Accurate and efficient means of geometry optimization could shed light on a broad class of materials and molecules, showing high sensitivity of induced properties to structural variables.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Simulating the spectral response of quantum dot-in-well infrared photodetectors from eight band k.p method

Conduction band energy levels in quantum-dot-in-a-well structures are computed by eight band k.p method (Burt-Foreman Hamiltonian) using finite element software. Optical absorption spectrum due to intersubband transitions is simulated using Fermi golden rule. The use of contact pair boundary condition in strain calculation and criteria for choosing band mixing parameter (E{sub p}) to avoid the spurious solutions are examined in this paper. The simulated intersubband optical absorption spectrum of different structures reported in the literature is in close agreement with the experimentally measured photoconductive absorption region and shows that the method can be used as an effective modeling for quick design of the heterostructures based infrared photodetectors for various wavelengths.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Fabrication of GeSn-multiple quantum wells by overgrowth of Sn on Ge by using molecular beam epitaxy

We report on the fabrication and structural characterization of epitaxially grown ultra-thin layers of Sn on Ge virtual substrates (Si buffer layer overgrown by a 50 nm thick Ge epilayer followed by an annealing step). Samples with 1 to 5 monolayers of Sn on Ge virtual substrates were grown using solid source molecular beam epitaxy and characterized by atomic force microscopy. We determined the critical thickness at which the transition from two-dimensional to three-dimensional growth occurs. This transition is due to the large lattice mismatch between Ge and Sn (≈14.7%). By depositing Ge on top of Sn layers, which have thicknesses at or just below the critical thickness, we were able to fabricate ultra-narrow GeSn multi-quantum-well structures that are fully embedded in Ge. We report results on samples with one and ten GeSn wells separated by 5 and 10 nm thick Ge spacer layers that were characterized by high resolution transmission electron microscopy and X-ray diffraction. We discuss the structure and material intermixing observed in the samples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Fluorinated graphene films with graphene quantum dots for electronic applications

This work analyzes carrier transport, the relaxation of non-equilibrium charge, and the electronic structure of fluorinated graphene (FG) films with graphene quantum dots (GQDs). The FG films with GQDs were fabricated by means of chemical functionalization in an aqueous solution of hydrofluoric acid. High fluctuations of potential relief inside the FG barriers have been detected in the range of up to 200 mV. A phenomenological expression that describes the dependence of the time of non-equilibrium charge emission from GQDs on quantum confinement levels and film thickness (potential barrier parameters between GQDs) is suggested. An increase in the degree of functionalization leads to a decrease in GQD size, the removal of the GQD effect on carrier transport, and the relaxation of non-equilibrium charge. The study of the electronic properties of FG films with GQDs has revealed a unipolar resistive switching effect in the films with a relatively high degree of fluorination and a high current modulation (up to ON/OFF ∼ 10{sup 4}–10{sup 5}) in transistor-like structures with a lower degree of fluorination. 2D films with GQDs are believed to have considerable potential for various electronic applications (nonvolatile memory, 2D connections with optical control and logic elements).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Computational insight into the capacitive performance of graphene edge planes

Recent experiments have shown that electric double-layer capacitors utilizing electrodes consisting of graphene edge plane exhibit higher capacitance than graphene basal plane. However, theoretical understanding of this capacitance enhancement is still limited. Here we applied a self-consistent joint density functional theory calculation on the electrode/electrolyte interface and found that the capacitance of graphene edge plane depends on the edge type: zigzag edge has higher capacitance than armchair edge due to the difference in their electronic structures. We further examined the quantum, dielectric, and electric double-layer (EDL) contributions to the total capacitance of the edge-plane electrodes. Classical molecular dynamics simulation found that the edge planes have higher EDL capacitance than the basal plane due to better adsorption of counter-ions and higher solvent accessible surface area. Finally, our work therefore has elucidated the capacitive energy storage in graphene edge planes that take into account both the electrode's electronic structure and the EDL structure.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Entanglement rearrangement in self-consistent nuclear structure calculations

Background: Entanglement plays a central role in a diverse array of increasingly important research areas, including quantum computation, simulation, measurement, sensing, and communication. Extensive suites of investigations have been performed to better understand entanglement in atomic and molecular quantum many-body systems, while the exploration of entanglement in the structure of nuclei and their reactions is presently in its infancy. Purpose: The goal of this work is to begin investigating the entanglement properties of nuclei from first-principles nuclear many-body calculations. We attempt to identify common features and emergent structures of entanglement that could ultimately lead to new and natural many-body schemes. With an eye toward quantum accelerators in future hybrid-supercomputers, criteria for partitioning nuclear many-body calculations into quantum and classical components may provide advantages in future large-scale computations. Along the way we look for explanations of the relative success of phenomenological models such as the nuclear shell model, and for better ways to match to low-energy nuclear effective field theories and lattice QCD calculations to nuclear many-body techniques that are based upon entanglement. Method: We explore the entanglement between single-particle states in 4 He and 6 He. The patterns of entanglement emerging from different single-particle bases are compared, and possible links with the convergence of observables are explored, in particular, ground-state energies. The nuclear wave functions are obtained by performing active-space no-core configuration-interaction calculations using a two-body nucleon-nucleon interaction derived from chiral effective field theory. Entanglement measures within single-particle bases exhibiting different degrees of complexity are determined, in particular, harmonic oscillator (HO), Hartree-Fock (HF), natural (NAT) and variational natural (VNAT) bases. Specifically, single-orbital entanglement entropy, two-orbital mutual information, and negativity are studied. Results: The entanglement structures in 4 He and 6 He are found to be more localized within NAT and VNAT bases than within a HO basis for the optimal HO parameters we have worked with. In particular a core-valence structure clearly emerges from the full no-core calculation of 6 He. Here, the two-nucleon mutual information shows that the VNAT basis, which typically exhibits good convergence properties, effectively decouples the active and inactive spaces. Conclusions: Measures of one- and two-nucleon entanglement are found to be useful in analyzing the structure of nuclear wave functions, in particular the efficacy of basis states, and may provide useful metrics toward developing more efficient schemes for ab initio computations of the structure and reactions of nuclei, and quantum many-body systems more generally.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

A modified Lax-Phillips scattering theory for quantum mechanics

The Lax-Phillips scattering theory is an appealing abstract framework for the analysis of scattering resonances. Quantum mechanical adaptations of the theory have been proposed. However, since these quantum adaptations essentially retain the original structure of the theory, assuming the existence of incoming and outgoing subspaces for the evolution and requiring the spectrum of the generator of evolution to be unbounded from below, their range of applications is rather limited. In this paper, it is shown that if we replace the assumption regarding the existence of incoming and outgoing subspaces by the assumption of the existence of Lyapunov operators for the quantum evolution (the existence of which has been proved for certain classes of quantum mechanical scattering problems), then it is possible to construct a structure analogous to the Lax-Phillips structure for scattering problems for which the spectrum of the generator of evolution is bounded from below.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Quasi-deterministic localization of Er emitters in thin film TiO 2 through submicron-scale crystalline phase control

With their shielded 4f orbitals, rare-earth ions (REIs) offer optical and electron spin transitions with good coherence properties even when embedded in a host crystal matrix, highlighting their utility as promising quantum emitters and memories for quantum information processing. Among REIs, trivalent erbium (Er 3+ ) uniquely has an optical transition in the telecom C-band, ideal for transmission over optical fibers, making it well suited for applications in quantum communication. The deployment of Er 3+ emitters into a thin film TiO 2 platform has been a promising step toward scalable integration; however, like many solid-state systems, the deterministic spatial placement of quantum emitters remains an open challenge. Here, we investigate laser annealing as a means to locally tune the optical resonance of Er 3+ emitters in TiO 2 thin films on Si. Using both nanoscale x-ray diffraction measurements and cryogenic photoluminescence spectroscopy, we show that tightly focused below-gap laser annealing can induce anatase to rutile phase transitions in a nearly diffraction-limited area of the films and improve local crystallinity through grain growth. As a percentage of Er:TiO 2 is converted to rutile, the Er 3+ optical transition blueshifts by 13 nm. We explore the effects of changing laser annealing time and show that the amount of optically active Er:rutile increases linearly with laser power. We additionally demonstrate local phase conversion on microfabricated Si structures, which holds significance for quantum photonics.

36 MATERIALS SCIENCE↗