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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 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Nuclear quantum effect with pure anharmonicity and the anomalous thermal expansion of silicon

Significance Silicon has a peculiar negative thermal expansion at low temperature. This behavior has been understood with a “quasiharmonic” theory where low-energy phonons decrease in frequency with volume contraction. We report inelastic neutron scattering measurements of phonon dispersions over a wide range of temperatures. These measurements cast doubt upon quasiharmonic theory, which predicts the wrong sign for most phonon shifts with temperature. Fully anharmonic ab initio calculations correctly predict the phonon shifts and thermal expansion. Crystal structure, anharmonicity, and nuclear quantum effects all play important roles in the thermal expansion of silicon, and a simple mechanical explanation is inappropriate. The quantum effect of nuclear vibrations is also expected to be important for thermophysical properties of many materials.

42 ENGINEERING↗
DOE OSTI2023

Spin-exchange carrier multiplication in manganese-doped colloidal quantum dots

Abstract Carrier multiplication is a process whereby a kinetic energy of a carrier relaxes via generation of additional electron–hole pairs (excitons). This effect has been extensively studied in the context of advanced photoconversion as it could boost the yield of generated excitons. Carrier multiplication is driven by carrier–carrier interactions that lead to excitation of a valence-band electron to the conduction band. Normally, the rate of phonon-assisted relaxation exceeds that of Coulombic collisions, which limits the carrier multiplication yield. Here we show that this limitation can be overcome by exploiting not ‘direct’ but ‘spin-exchange’ Coulomb interactions in manganese-doped core/shell PbSe/CdSe quantum dots. In these structures, carrier multiplication occurs via two spin-exchange steps. First, an exciton generated in the CdSe shell is rapidly transferred to a Mn dopant. Then, the excited Mn ion undergoes spin-flip relaxation via a spin-conserving pathway, which creates two excitons in the PbSe core. Due to the extremely fast, subpicosecond timescales of spin-exchange interactions, the Mn-doped quantum dots exhibit an up-to-threefold enhancement of the multiexciton yield versus the undoped samples, which points towards the considerable potential of spin-exchange carrier multiplication in advanced photoconversion.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Electron-Quantum Transport in Pseudomorphic and Metamorphic In{sub 0.2}Ga{sub 0.8}As-Based Quantum Wells

Metamorphic high-electron-mobility transistor (HEMT) structures based on deep In{sub 0.2}Ga{sub 0.8}As/In{sub 0.2}Al{sub 0.8}As quantum wells (0.7 eV for Γ electrons) with different metamorphic buffer designs are implemented and investigated for the first time. The electronic properties of metamorphic and pseudomorphic HEMT structures with the same doping are compared. It is found that, over a temperature range of 4–300 K, both the electron mobility and concentration in the HEMT structure with a linear metamorphic buffer are higher than those in the pseudomorphic HEMT structure due to an increase in the depth of the quantum well. Low-temperature magnetotransport measurements demonstrate that the quantum momentum-relaxation time decreases considerably in metamorphic HEMT structures because of enhanced small-angle scattering resulting from structural defects and inhomogeneities, while the dominant scattering mechanism in structures of both types is still due to remote ionized impurities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Anomalously large isotope effect in the glass transition of water

Here we present the discovery of an unusually large isotope effect in the structural relaxation and the glass transition temperature T g of water. Dielectric relaxation spectroscopy of low-density as well as of vapor deposited amorphous water reveal T g differences of 10±2K between H 2 O and D 2 O, sharply contrasting with other hydrogen bonded liquids for which H/D exchange increases T g by typically less than 1K. We show that the large isotope effect and the unusual variation of relaxation times in water at low temperatures can be explained in terms of quantum effects. Thus, our findings shed new light on water's peculiar low-temperature dynamics and the possible role of quantum effects in its structural relaxation, and possibly in dynamics of other low molecular weight liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Representing the vacuum polarization on de Sitter

Previous studies of the vacuum polarization on de Sitter have demonstrated that there is a simple, noncovariant representation of it in which the physics is transparent. There is also a cumbersome, covariant representation in which the physics is obscure. Despite being unwieldy, the latter form has a powerful appeal for those who are concerned about de Sitter invariance. We show that nothing is lost by employing the simple, noncovariant representation because there is a closed form procedure for converting its structure functions to those of the covariant representation. We also present a vastly improved technique for reading off the noncovariant structure functions from the primitive diagrams. And we discuss the issue of representing the vacuum polarization for a general metric background.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Controlling surface adatom kinetics for improved structural and optical properties of high indium content aluminum indium nitride

A non-traditional, for AlInN, method of controlling adatom kinetics and a low temperature growth condition were employed to improve the quality of high indium content aluminum indium nitride films. Metal-rich surfaces were used to enhance adatom mobility and compensate for the low growth temperature (Tsub ≤ 400 °C) effect of reducing surface diffusion lengths. The metal-rich approach resulted in 12 times lower x-ray diffraction full-width at half-maximum rocking curve figures of merit when compared to literature. In addition to promising photoluminescence emission, these results indicate improved structural quality over other reported approaches. AlInN films with ∼70% indium content were characterized via x-ray diffraction, atomic force microscopy, and photoluminescence spectroscopy with each technique indicating an optimal growth temperature of 350 °C. Al0.3In0.7N grown above 400 °C exhibited phase separation and a reduction in quality, while samples grown colder were predominantly single-phase and displayed improved photoluminescence at ∼1.45 eV. The photoluminescence spectra suggest emission from quantum wire-like structures with dimensions ranging from 15 to 18 nm. These low-temperature, metal-rich findings for high indium content AlInN are promising for future long-wavelength III-nitride optical devices.

Engel, Zachary (ORCID:0000000205021981)↗
DOE OSTI2020

Quantum dot polarisation converter in an optomechanical cavity

We propose a scheme of a quantum photon polarisation converter, which is based on controlled electron – photon – phonon transitions in a hybrid semiconductor nanostructure. This structure consists of a GaAs/InAs quantum dot (QD) that has a parallelepiped shape and contains a single electron, and an optomechanical microcavity (MC) based on a photonic crystal (PC) that supports two orthogonally polarised photonic modes and one mechanical (phonon) mode. Within the framework of the microscopic theory, the QD and MC performance characteristics are found. Populations of states of the system as functions of time and its parameters are calculated. The principal possibility of photon polarisation conversion using transitions in a five-level resonance scheme for coherent (single-photon) and steady-state (subphoton) regimes is shown. The MC optical and mechanical spectra are simulated, and the PC structure parameters are selected to ensure the efficient operation of the converter. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Quantum-First Gravity

This paper elaborates on an intrinsically quantum approach to gravity, which begins with a general framework for quantum mechanics and then seeks to identify additional mathematical structure on Hilbert space that is responsible for gravity and other phenomena. A key principle in this approach is that of correspondence: this structure should reproduce spacetime, general relativity, and quantum field theory in a limit of weak gravitational fields. A central question is that of "Einstein separability," and asks how to define mutually independent subsystems, e.g. through localization. Familiar definitions involving tensor products or operator subalgebras do not clearly accomplish this in gravity, as is seen in the correspondence limit. Instead, gravitational behavior, particularly gauge invariance, suggests a network of Hilbert subspaces related via inclusion maps, contrasting with other approaches based on tensor-factorized Hilbert spaces. Finally, any such localization structure is also expected to place strong constraints on evolution, which are also supplemented by the constraint of unitarity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Generalized q-deformed Tamm-Dancoff oscillator algebra and associated coherent states

In this paper, we propose a full characterization of a generalized q-deformed Tamm-Dancoff oscillator algebra and investigate its main mathematical and physical properties. Specifically, we study its various representations and find the condition satisfied by the deformed q-number to define the algebra structure function. Particular Fock spaces involving finite and infinite dimensions are examined. A deformed calculus is performed as well as a coordinate realization for this algebra. A relevant example is exhibited. Associated coherent states are constructed. Finally, some thermodynamics aspects are computed and discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Regimes of external optical feedback in 5.6 μm distributed feedback mid-infrared quantum cascade lasers

External optical feedback is studied experimentally in mid-infrared quantum cascade lasers. These structures exhibit a dynamical response close to that observed in interband lasers, with threshold reduction and optical power enhancement when increasing the feedback ratio. The study of the optical spectrum proves that the laser undergoes five distinct regimes depending on the phase and amplitude of the reinjected field. These regimes are mapped in the plane of external cavity length and feedback strength, revealing unstable behavior only for a very narrow range of operation, making quantum cascade lasers much more stable than their interband counterparts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Broadband light sources based on InAs/InGaAs metamorphic quantum dots

We propose a design for a semiconductor structure emitting broadband light in the infrared, based on InAs quantum dots (QDs) embedded into a metamorphic step-graded In{sub x}Ga{sub 1−x}As buffer. We developed a model to calculate the metamorphic QD energy levels based on the realistic QD parameters and on the strain-dependent material properties; we validated the results of simulations by comparison with the experimental values. On this basis, we designed a p-i-n heterostructure with a graded index profile toward the realization of an electrically pumped guided wave device. This has been done by adding layers where QDs are embedded in In{sub x}Al{sub y}Ga{sub 1−x−y}As layers, to obtain a symmetric structure from a band profile point of view. To assess the room temperature electro-luminescence emission spectrum under realistic electrical injection conditions, we performed device-level simulations based on a coupled drift-diffusion and QD rate equation model. On the basis of the device simulation results, we conclude that the present proposal is a viable option to realize broadband light-emitting devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Efficient Source of Shaped Single Photons Based on an Integrated Diamond Nanophotonic System

An efficient, scalable source of shaped single photons that can be directly integrated with optical fiber networks and quantum memories is at the heart of many protocols in quantum information science. We demonstrate a deterministic source of arbitrarily temporally shaped single-photon pulses with high efficiency [detection efficiency = 14.9 %] and purity [g (2) (0) = 0.0168] and streams of up to 11 consecutively detected single photons using a silicon-vacancy center in a highly directional fiber-integrated diamond nanophotonic cavity. Finally, combined with previously demonstrated spin-photon entangling gates, this system enables on-demand generation of streams of correlated photons such as cluster states and could be used as a resource for robust transmission and processing of quantum information.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2003

Microscopic Modeling of Intersubband Optical Processes in Type II Semiconductor Quantum Wells: Linear Absorption

Linear absorption spectra arising from intersubband transitions in semiconductor quantum well heterostructures are analyzed using quantum kinetic theory by treating correlations to the first order within Hartree-Fock approximation. The resulting intersubband semiconductor Bloch equations take into account extrinsic dephasing contributions, carrier-longitudinal optical phonon interaction and carrier-interface roughness interaction which is considered with Ando s theory. As input for resonance lineshape calculation, a spurious-states-free 8-band kp Hamiltonian is used, in conjunction with the envelop function approximation, to compute self-consistently the energy subband structure of electrons in type II InAs/AlSb single quantum well structures. We demonstrate the interplay of nonparabolicity and many-body effects in the mid-infrared frequency range for such heterostructures.

Li, Jian-Zhong↗
DOE OSTI2017

Advanced Electronic Structure Calculations For Nanoelectronics Using Finite Element Bases and Effective Mass Theory.

This paper describes our work over the past few years to use tools from quantum chemistry to describe electronic structure of nanoelectronic devices. These devices, dubbed "artificial atoms", comprise a few electrons, con ned by semiconductor heterostructures, impurities, and patterned electrodes, and are of intense interest due to potential applications in quantum information processing, quantum sensing, and extreme-scale classical logic. We detail two approaches we have employed: nite-element and Gaussian basis sets, exploring the interesting complications that arise when techniques that were intended to apply to atomic systems are instead used for artificial, solid-state devices.

Gamble, John King↗
DOE OSTI2026

Is the Matrix Completion of Reduced Density Matrices Unique?

Reduced density matrices are central to describing observables in many-body quantum systems. In electronic structure theory, the two-particle reduced density matrix (2-RDM) suffices to determine the energy and other key properties. Recent work has used matrix completion, leveraging the low-rank structure of RDMs and approximate theoretical models, to reconstruct the 2-RDM from partial data and thus reduce the computational cost. However, matrix completion is, in general, an under-determined problem. Revisiting Rosina’s theorem (Rosina, M. Queen’s Papers on Pure and Applied Mathematics , 1968, No. 11, 369), we here show that the matrix completion is unique under certain conditions, identifying the subset of 2-RDM elements that enables its exact reconstruction from incomplete information. Building on this, we introduce a hybrid quantum–stochastic algorithm that achieves exact matrix completion, demonstrated through applications to the Fermi–Hubbard model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Manipulating transmission and reflection properties of a photonic crystal doped with quantum dot nanostructures

The transmission and reflection properties of incident light in a defect dielectric structure is studied theoretically. The defect structure consists of donor and acceptor quantum dot nanostructures embedded in a photonic crystal. It is shown that the transmission and reflection properties of incident light can be controlled by adjusting the corresponding parameters of the system. The role of dipole–dipole interaction is considered as a new parameter in our calculations. It is noted that the features of transmission and reflection curves can be adjusted in the presence of dipole–dipole interaction. It is found that the absorption of weak probe light can be converted to the probe amplification in the presence of dipole–dipole interaction. Moreover, the group velocity of transmitted and reflected probe light is discussed in detail in the absence and presence of dipole–dipole interaction. Our proposed model can be used as a new all-optical devices based on photonic materials doped with nanoparticles.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1991

Quantum mechanical calculations to chemical accuracy

The accuracy of current molecular-structure calculations is illustrated with examples of quantum mechanical solutions for chemical problems. Two approaches are considered: (1) the coupled-cluster singles and doubles (CCSD) with a perturbational estimate of the contribution of connected triple excitations, or CCDS(T); and (2) the multireference configuration-interaction (MRCI) approach to the correlation problem. The MRCI approach gains greater applicability by means of size-extensive modifications such as the averaged-coupled pair functional approach. The examples of solutions to chemical problems include those for C-H bond energies, the vibrational frequencies of O3, identifying the ground state of Al2 and Si2, and the Lewis-Rayleigh afterglow and the Hermann IR system of N2. Accurate molecular-wave functions can be derived from a combination of basis-set saturation studies and full configuration-interaction calculations.

Bauschlicher, Charles W., Jr.↗