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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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Realizing in-plane surface diffraction by x-ray multiple-beam diffraction with large incidence angle

Based on rigorous dynamical-theory calculations, we demonstrate in this paper the principle of an x-ray multiple-beam diffraction (MBD) scheme that overcomes the long-lasting difficulties of high-resolution in-plane diffraction from crystal surfaces. This scheme only utilizes symmetric reflection geometry with large incident angles but activates the out-of-plane and in-plane diffraction processes simultaneously and separately in the continuous MBD planes. The in-plane diffraction is realized by detoured MBD, where the intermediate diffracted waves propagate parallel to the surface, which corresponds to an absolute Bragg surface diffraction configuration that is extremely sensitive to surface structures. Finally, a series of MBD diffraction and imaging techniques may be developed from this principle to study surface/interface (misfit) strains, lateral nanostructures, and phase transitions of a wide range of (pseudo)cubic crystal structures, including ultrathin epitaxial films and multilayers, quantum dots, strain-engineered semiconductor or (multi)ferroic materials, etc.

36 MATERIALS SCIENCE↗
DOE OSTI2018

CP symmetry and thermal effects on Dirac bi-spinor spin–parity local correlations

Intrinsic quantum correlations supported by the SU(2)ⓍSU(2) structure of the Dirac equation used to describe particle/antiparticle states, optical ion traps and bilayer graphene are investigated and connected to the description of local properties of Dirac bi-spinors. For quantum states driven by Dirac-like Hamiltonians, quantum entanglement and geometric discord between spin and parity degrees of freedom – sometimes mapped into equivalent low energy internal degrees of freedom – are obtained. Such spin–parity quantum correlations and the corresponding nonlocal intrinsic structures of bi-spinor fermionic states can be classified in order to relate quantum observables to the (non)local behavior of these correlations. It is shown that free particle mixed states do not violate the Clauser–Horne–Shimony–Holt inequality: the correlations in such mixed bi-spinors, although quantum, can be reproduced by a suitable local hidden variable model. Additionally, the effects due to a non-minimal coupling to a homogeneous magnetic field, and to the inclusion of thermal effects are evaluated, and quantum correlations of associated quantum mixtures and of the thermal states are all quantified. The above-mentioned correlation quantifiers are then used to measure the influence of CP transformations on spin–parity quantum correlations, and our results show that quantum entanglement is invariant under CP transformations, although the geometric discord is highly sensitive to the CP symmetry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Electronic structure of the honeycomb iridate Cu 2 ⁢IrO 3 at high pressure

Cu 2 IrO 3 has attracted recent interest due to its proximity to the Kitaev quantum spin liquid state and the complex structural response observed at high pressures. We use x-ray spectroscopy and scattering as well as electrical transport techniques to unveil the electronic structure of Cu 2 IrO 3 at ambient and high pressures. Despite featuring a Ir 4+ J eff = 1/2 state at ambient pressure, Ir L 3 -edge resonant inelastic x-ray scattering reveals broadened electronic excitations that point to the importance of Ir 5d-Cu 3d interaction. High pressure first drives an Ir-Ir dimer state with collapsed < L · S > and < L z >/< S z >, signaling the formation of 5d molecular orbitals. A novel Cu → Ir charge transfer is observed above 30 GPa at low temperatures, leading to an approximate Ir 3+ and Cu 1.5+ valence, with persistent insulating electrical transport seemingly driven by charge segregation of Cu 1+ /Cu 2+ ions into distinct sites. Concomitant x-ray spectroscopy and diffraction measurements through different thermodynamic paths demonstrate a strong electron-lattice coupling, with J eff = 1/2 and Ir 3+ /Cu 1.5+ electronic states occurring only in phases 1 and 5, respectively. Remarkably, the charge-transfer state can only be reached if Cu 2 IrO 3 is pressurized at low temperature, suggesting that phonons play an important role in the inhibiting this phase. Furthermore, these results point to the choice of thermodynamic path across interplanar collapse transition as a key parameter to access novel states in intercalated iridates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

An Optical Quantum Thermometer with Submicron Resolution Based on the Cross-Relaxation Phenomenon of Spin Levels

An optical quantum thermometer with a submicron spatial resolution that is based on the physical phenomenon of optical response in the system of spin centers in silicon carbide under conditions of cross-relaxation between the optically active centers in quadruplet spin state and triplet centers, where there is anomalously strong dependence of the splitting of the fine structure on temperature, has been proposed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys

Ab initio electronic-structure has remained dichotomous between achievable accuracy and length-scale. Quantum many-body (QMB) methods realize quantum accuracy but fail to scale. Density functional theory (DFT) scales favorably but remains far from quantum accuracy. We present a framework that breaks this dichotomy by use of three interconnected modules: (i) invDFT: a methodological advance in inverse DFT linking QMB methods to DFT; (ii) MLXC: a machine-learned density functional trained with invDFT data, commensurate with quantum accuracy; (iii) DFT-FE-MLXC: an adaptive higher-order spectral finite-element (FE) based DFT implementation that integrates MLXC with efficient solver strategies and HPC innovations in FE-specific dense linear algebra, mixed-precision algorithms, and asynchronous compute-communication. Furthermore, we demonstrate a paradigm shift in DFT that not only provides an accuracy commensurate with QMB methods in ground-state energies, but also attains an unprecedented performance of 659.7 PFLOPS (43.1% peak FP64 performance) on 619,124 electrons using 8,000 GPU nodes of Frontier supercomputer.

density functional theory↗
DOE OSTI2022

Variational quantum eigensolver with reduced circuit complexity

Abstract The variational quantum eigensolver (VQE) is one of the most promising algorithms to find eigenstates of a given Hamiltonian on noisy intermediate-scale quantum devices (NISQ). The practical realization is limited by the complexity of quantum circuits. Here we present an approach to reduce quantum circuit complexity in VQE for electronic structure calculations. Our ClusterVQE algorithm splits the initial qubit space into clusters which are further distributed on individual (shallower) quantum circuits. The clusters are obtained based on mutual information reflecting maximal entanglement between qubits, whereas inter-cluster correlation is taken into account via a new “dressed” Hamiltonian. ClusterVQE therefore allows exact simulation of the problem by using fewer qubits and shallower circuit depth at the cost of additional classical resources, making it a potential leader for quantum chemistry simulations on NISQ devices. Proof-of-principle demonstrations are presented for several molecular systems based on quantum simulators as well as IBM quantum devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Effect of Deep Centers on Charge-Carrier Confinement in InGaN/GaN Quantum Wells and on LED Efficiency

The deep-center-assisted tunneling of carriers in p–n structures of light-emitting diodes (LEDs) with InGaN/GaN quantum wells (QWs) makes smaller the effective height of the injection barrier, but leads to a dependence of the radiation efficiency on the density and energy spectrum of defects in GaN. In the case of hopping conduction across the space charge region, the forward voltage mainly drops near the QW boundary, where the density of deep states at the quasi Fermi-level is the lowest. As a result, band bending at the boundary decreases, and, with increasing current, the direction of the electric field also changes, which leads to a weaker confinement of holes, to their non-radiative recombination in the n barrier, and to an efficiency droop. The low efficiency of green GaN LEDs is associated with the dominance of deep centers and insufficient density of shallow centers in the energy spectrum of defects in barrier layers near the boundaries with the QW. The proposed model is confirmed by the stepwise experimental dependences of the current, capacitance and efficiency of green and blue LEDs in the case of forward bias, which reflect the contribution of color centers responsible for the defect photoluminescence bands in GaN.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Stable Perovskite Core-Shell Nanocrystals as Down-Converting Phosphors for Solid State Lighting

Colloidal perovskite quantum dots (QDs) or nanocrystals (NCs) with structure of CsPbX 3 (X = Cl, Br, I) are promising materials as down-converting phosphors due to their high quantum yield up to >90%, extremely narrow emission band ~15-30 nm, and tunable emission wavelengths of ~410-700 nm via size or composition control. Compared to other QD materials, the optical and electronic properties of perovskite NCs are much more tolerant to defects so highly efficient light-emitting NCs can be easily prepared without carefully removing surface defects. Also, precision size control is not required for obtaining perovskite NCs with narrow emission <30 nm and can greatly enhance the reproducibility and yield rate during mass production. The challenges in using perovskite NCs as LED phosphors are their hygroscopic nature and self-absorption as observed from other QDs. We propose to synthesize core-shell structure perovskite NCs to improve their stability by over-coating a SiO 2 layer, followed by further sol-gel processing into stable micro-sized glass beads. To increase Stokes shift and avoid self-absorption, core/graded-shell/shell structure such as CsSnBr 3 /CsSn 1-x Pb x Br 3 /CsPbBr 3 NCs will be prepared, similar to a concept we demonstrated before in CdSe/Cd 1-x ZnxSe 1-y S y /ZnS structure with significantly separated absorption and emission bands. These NC materials will be integrated into films and used as remote or on-chip downconverters for high efficiency, high CRI and warm white LED. To achieve this goal, PhosphorTech Corporation (PTC) has teamed with Georgia Tech (GT) to develop this unique perovskite system for pcLEDs that offers the promise of high luminous efficacy over a broad temperature and optical flux range.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Analysis of superfast encoding performance for electronic structure simulations

In our recent work, we examined various fermion-to-qubit mappings in the context of quantum simulation including the original Bravyi-Kitaev superfast encoding (OSE) as well as a generalized version (GSE). We return to OSE and compare it against the Jordan-Wigner (JW) transform for quantum chemistry considering the number of qubits required, the Pauli weight of terms in the transformed Hamiltonians, and the L 1 norm of the Hamiltonian. We considered a test set of molecular systems known as the Atomization Energy 6 (AE6) as well as hydrogen lattices. Our results showed that the resource efficiency of OSE is strongly affected by the spatial locality of the underlying single-particle basis. We find that OSE is outperformed by JW when the orbitals in the underlying single-particle basis are highly overlapping, which limits its applicability to near-term quantum chemistry simulations utilizing standard basis sets. In contrast, when orbitals are overlapping with only few others, as is the case of hydrogen lattices with very tight orbitals, OSE fares comparatively better. Furthermore, our results illustrate the importance of choosing the right combination of basis sets and fermion-to-qubit mapping to get the most out of a quantum device when simulating physical systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Purified discord and multipartite entanglement

We study bipartite quantum discord as a manifestation of a multipartite entanglement structure in the tripartite purified system. In particular, we find that bipartite quantum discord requires the presence of both bipartite and tripartite entanglement in the purification. This allows one to understand the asymmetry of quantum discord, D(A,B)≠D(B,A) in terms of entanglement monogamy. As instructive special cases, we study discord for qubits and Gaussian states in detail. As a result of this we shed new light on a counterintuitive property of Gaussian states: the presence of classical correlations necessarily requires the presence of quantum correlations. Finally, our results also shed new light on a protocol for remote activation of entanglement by a third party. -- Highlights: •Bipartite quantum discord as a manifestation of multipartite entanglement. •Relevance of quantum discord as a utilizable resource for quantum info. tasks. •Quantum discord manifests itself in entanglement in the purified state. •Relation between asymmetry of discord and entanglement monogamy. •Protocol for remote activation of entanglement by a third party.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Quantum oscillations and transport properties of layered single-crystal SrCu 4 ⁢As 2

Here, we report a systematic investigation of the physical properties and Fermi-surface topology of layered single-crystal SrCu 4⁢ As 2 using electrical transport, magnetotransport, and quantum-oscillation experiments plus band-structure calculations. The temperature-dependent electrical resistivity reveals a hysteretic phase transition at 𝑇 𝑃 =59 K, most likely associated with a structural change. Hall resistivity data suggest a marked change in the average hole density resulting from the latter phase transition near 𝑇 𝑃 . A large, linear, and nonsaturating magnetoresistance is observed at low temperatures in SrCu 4 ⁢As 2 , likely attributable to the multipocket Fermi surface. Quantum-oscillation data measured in magnetic fields of up to 60 T show several oscillation frequencies exhibiting low effective masses, indicating the presence of Dirac-like band dispersion in SrCu 4 ⁢As 2 , as suggested by the band structure calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Atomistic tight-binding study of electronic structure and interband optical transitions in GaBi{sub x}As{sub 1−x}/GaAs quantum wells

Large-supercell tight-binding calculations are presented for GaBi{sub x}As{sub 1−x}/GaAs single quantum wells (QWs) with Bi fractions x of 3.125% and 12.5%. Our results highlight significant distortion of the valence band states due to the alloy disorder. A large full-width-half-maximum (FWHM) is estimated in the ground state interband transition energy (≈33 meV) at 3.125% Bi, consistent with recent photovoltage measurements for similar Bi compositions. Additionally, the alloy disorder effects are predicted to become more pronounced as the QW width is increased. However, they are less strong at the higher Bi composition (12.5%) required for the design of temperature-stable lasers, with a calculated FWHM of ≈23.5 meV at x = 12.5%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Bulk- and layer-heterojunction phototransistors based on poly [2-methoxy-5-(2′-ethylhexyloxy-p-phenylenevinylene)] and PbS quantum dot hybrids

The responsivity (R) of a thin film photodetector is proportional to the product of its photo-induced carrier density (n) and mobility (μ). However, when choosing between layer heterojunction (LH) and bulk heterojunction (BH) field-effect phototransistors (FEpTs), it is still unclear which of the two device structures is more conducive to photodetection. A comparison study is performed on the two structures based on polymer and PbS quantum dot hybrids. Both devices exhibit ambipolar behavior, with μ{sub E} ≈ μ{sub H} = 3.7 cm{sup 2} V{sup −1} s{sup −1} for BH-FEpTs and μ{sub H} = 36 cm{sup 2} V{sup −1} s{sup −1} and μ{sub E} = 52 cm{sup 2} V{sup −1} s{sup −1} for LH-FEpTs. Because of the improvements in μ and the channel order degree (α), the responsivity of LH-FEpTs is as high as 10{sup 1 }A/W, which is as much as two orders of magnitude higher than that of BH-FEpTs (10{sup −1}A/W) under the same conditions. Although the large area of the BH improves both the exciton separation degree (β) and n in the BH-FEpT, the lack of an effective transport mechanism becomes the main constraint on high device responsivity. Therefore, LH-FEpTs are better candidates for use as photo detectors, and a “three-high” principle of high α, β, and μ is found to be required for high responsivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Evolution of elastic moduli through a two-dimensional structural transformation

We use a classical analytical and separable elastic energy landscape describing SnO monolayers to estimate the softening of elastic moduli through a mechanical instability occurring at finite temperature in this material. Although not strictly applicable to this material due to its low-energy barrier J that leads to a quantum paraelastic phase, the present exercise is relevant as it establishes a conceptual procedure to estimate such moduli straight from a two-dimensional elastic energy landscape. As additional support for the existence of a quantum paraelastic phase, we carry a qualitative WKB analysis to estimate escape times from an individual well on the landscape; escape times increase exponentially with the height of the barrier J. We also provide arguments against an additional transformation onto a planar lattice due to its high-energy cost. These results continue to establish a case for the usefulness of soft matter concepts in two-dimensional materials, and of the potential lurking of quantum effects into soft matter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Engineering the quantum anomalous Hall effect in graphene with uniaxial strains

We theoretically investigate the manipulation of the quantum anomalous Hall effect (QAHE) in graphene by means of the uniaxial strain. The values of Chern number and Hall conductance demonstrate that the strained graphene in presence of Rashba spin-orbit coupling and exchange field, for vanishing intrinsic spin-orbit coupling, possesses non-trivial topological phase, which is robust against the direction and modulus of the strain. Besides, we also find that the interplay between Rashba and intrinsic spin-orbit couplings results in a topological phase transition in the strained graphene. Remarkably, as the strain strength is increased beyond approximately 7%, the critical parameters of the exchange field for triggering the quantum anomalous Hall phase transition show distinct behaviors—decrease (increase) for strains along zigzag (armchair) direction. Our findings open up a new platform for manipulation of the QAHE by an experimentally accessible strain deformation of the graphene structure, with promising application on novel quantum electronic devices with high efficiency.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Experimental investigation of terahertz quantum cascade laser with variable barrier heights

We report an experimental study of terahertz quantum cascade lasers with variable barrier heights based on the Al{sub x}Ga{sub 1–x}As/GaAs material system. Two new designs are developed based on semiclassical ensemble Monte Carlo simulations using state-of-the-art Al{sub 0.15}Ga{sub 0.85}As/GaAs three-quantum-well resonant phonon depopulation active region design as a reference. The new designs achieved maximum lasing temperatures of 188 K and 172 K, as compared to the maximum lasing temperature of 191 K for the reference structure. These results demonstrate that terahertz quantum cascade laser designs with variable barrier heights provide a viable alternative to the traditional active region designs with fixed barrier composition. Additional design space offered by using variable barriers may lead to future improvements in the terahertz quantum cascade laser performance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Studying the hadron structure with PANDA and CLAS using machine learning techniques

The hadron spectroscopy and structure are currently very active fields of research to study the non-perturbative regime of quantum chronodynamics. The first one studies the complex structure of excited hadrons by looking at their decay products, while the latter uses lepton scattering on nucleons. Both methods require reconstruction algorithms with great efficiency and good particle identification and background rejection rates. This work aims to provide these by either improving the existing methods or developing new ones. The first part of this document presents a feasibility study of a predicted hybrid charmonium state for the PANDA experiment. Lattice QCD calculations predict the ground state hybrid charmonium to be a spin exotic with quantum numbers of JP C = 1?+ at a mass of around 4.3 GeV with a width to be around 20 MeV. A machine learning based data analysis scheme is proposed to further improve the signal efficiency and the background reduction, alongside with improvements of the analysis software (PandaRoot), that are vital for this study. These improvements include a reworked clustering algorithm for the electromagnetic calorimeter (EMC) and an optimized monte carlo matching for neutral particles. The second part of this document is about studying the proton structure. A multidimensional study of the structure function ratio Fsin(?)LU /FUU has been performed for K±, based on the measurement of beam-spin asymmetries. It uses the high statistics data recorded with the CLAS12 spectrometer at Jefferson Laboratory. Fsin(?)LU is a twist-3 quantity that provides information about the quark gluon correlations in the proton. This document will present for the first time a simultaneous analysis of two kaon channels over a large kinematic range of z, xB , PT and Q2 with virtualities Q2 ranging from 1 GeV2 up to 8 GeV2 using machine learning techniques for improved particle identification.

Kripko, Aron↗