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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 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Comment on “A study of vertical and in-plane electron mobility due to interface roughness scattering at low temperature in InAs-GaSb superlattices” [J. Appl. Phys. 114, 053712 (2013)]

The purpose of this comment is to point out that the paper by Safa, Asgari, and Faraone [J. Appl. Phys. 114, 053712 (2013)] (SAF) on electronic transport in superlattices contains a number of errors in physics and execution. By dealing with a finite number of periods and forcing the wave function to be zero at the upper and lower boundaries of the superlattice stack, SAF have turned the system into a quantum well for which the momentum along the growth axis is not a good quantum number, so that the bands in the growth direction are flat and the corresponding carrier velocities and vertical mobilities are zero. A number of other errors allow the authors to get nonzero results and to reach conclusions that qualitatively mirror those of Szmulowicz, Haugan, Elhamri, and Brown [Phys. Rev. B 84, 155307 (2011)].

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Study of the one dimensional electron gas arrays confined by steps in vicinal GaN/AlGaN heterointerfaces

One dimensional electron gas (1DEG) arrays in vicinal GaN/AlGaN heterostructures have been studied. The steps at the interface would lead to the lateral barriers and limit the electron movement perpendicular to such steps. Through a self-consistent Schrödinger-Poisson approach, the electron energy levels and wave functions were calculated. It was found that when the total electron density was increased, the lateral barriers were lowered due to the screening effects by the electrons, and the electron gas became more two-dimension like. The calculated 1DEG densities were compared to the experimental values and good agreements were found. Moreover, we found that a higher doping density is more beneficial to form 1-D like electron gas arrays.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Doubly excited P-wave resonance states of H{sup −} in Debye plasmas

We investigate the doubly excited P-wave resonance states of H{sup −} system in Debye plasmas modeled by static screened Coulomb potentials. The screening effects of the plasma environment on resonance parameters (energy and width) are investigated by employing the complex-scaling method with Hylleraas-type wave functions for both the shape and Feshbach resonances associated with the H(N = 2 to 6) thresholds. Under the screening conditions, the H(N) threshold states are no longer l degenerate, and all the H{sup −} resonance energy levels are shifted away from their unscreened values toward the continuum. The influence of Debye plasmas on resonance widths has also been investigated. The shape resonance widths are broadened with increasing plasma screening strength, whereas the Feshbach resonance widths would generally decrease. Our results associated with the H(N = 2) and H(N = 3) thresholds are compared with others in the literature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

The Schrödinger–Langevin equation with and without thermal fluctuations

The Schrödinger–Langevin equation (SLE) is considered as an effective open quantum system formalism suitable for phenomenological applications involving a quantum subsystem interacting with a thermal bath. We focus on two open issues relative to its solutions: the stationarity of the excited states of the non-interacting subsystem when one considers the dissipation only and the thermal relaxation toward asymptotic distributions with the additional stochastic term. We first show that a proper application of the Madelung/polar transformation of the wave function leads to a non zero damping of the excited states of the quantum subsystem. We then study analytically and numerically the SLE ability to bring a quantum subsystem to the thermal equilibrium of statistical mechanics. To do so, concepts about statistical mixed states and quantum noises are discussed and a detailed analysis is carried with two kinds of noise and potential. We show that within our assumptions the use of the SLE as an effective open quantum system formalism is possible and discuss some of its limitations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Optical properties of nearly lattice-matched GaN/(Al,In)N quantum wells

We report a systematic study of the photoluminescence (PL) properties of a series of nearly lattice-matched (LM) GaN/(Al,In)N single quantum well (SQW) samples, with well thickness ranging from 1.5 to 5 nm, grown by metalorganic vapor phase epitaxy. Temperature dependent PL and time-resolved PL measurements reveal similar trends among the studied SQW samples, which also indicate strong localization effects. The observed PL energy behavior, akin to the S-shape, accompanied first by a narrowing and then a broadening of the PL line width with increasing temperature, closely resemble previous observations made on the more established (In,Ga)N/GaN QW system. The similar trends observed in the PL features of those two QW systems imply that the PL properties of LM GaN/(Al,In)N SQW samples are also governed by localized states. The effects of carrier transfer among these localization sites are clearly observed for the 3 nm thick QW, evidenced by an increasing PL intensity in the lower energy spectral window and a concomitant increase in the corresponding PL decay time. Time-resolved data corroborate the picture of strongly localized carriers and also indicate that above a well thickness dependent delocalization temperature carrier distribution across the localized sites reaches thermal equilibrium, as the PL decay times over different spectral regions converge to the same value. Based on the difference between the calculated QW ground state transition energy, obtained using the envelope wave function formalism, and the measured PL energy, a localization energy of at least a few hundreds of meV has been extracted for all of the studied SQW samples. This rather large value also implies that In-related localization effects are more pronounced in the GaN/(Al,In)N system with respect to those in the (In,Ga)N/GaN one for a similar In content.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Relativistic effects in the photoionization of hydrogen-like ions with screened Coulomb interaction

The relativistic effects in the photoionization of hydrogen-like ion with screened Coulomb interaction of Yukawa type are studied for a broad range of screening lengths and photoelectron energies. The bound and continuum wave functions have been determined by solving the Dirac equation. The study is focused on the relativistic effects manifested in the characteristic features of photoionization cross section for electric dipole nl→ε,l±1 transitions: shape resonances, Cooper minima and cross section enhancements due to near-zero-energy states. It is shown that the main source of relativistic effects in these cross section features is the fine-structure splitting of bound state energy levels. The relativistic effects are studied in the photoionization of Fe{sup 25+} ion, as an example.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Electric field controlled spin interference in a system with Rashba spin-orbit coupling

There have been intense research efforts over the last years focused on understanding the Rashba spin-orbit coupling effect from the perspective of possible spintronics applications. An important component of this line of research is aimed at control and manipulation of electron’s spin degrees of freedom in semiconductor quantum dot devices. A promising way to achieve this goal is to make use of the tunable Rashba effect that relies on the spin-orbit interaction in a two-dimensional electron system embedded in a host semiconducting material that lacks inversion-symmetry. This way, the Rashba spin-orbit coupling effect may potentially lead to fabrication of a new generation of spintronic devices where control of spin, thus magnetic properties, is achieved via an electric field and not a magnetic field. In this work we investigate theoretically the electron’s spin interference and accumulation process in a Rashba spin-orbit coupled system consisting of a pair of two-dimensional semiconductor quantum dots connected to each other via two conducting semi-circular channels. The strength of the confinement energy on the quantum dots is tuned by gate potentials that allow “leakage” of electrons from one dot to another. While going through the conducting channels, the electrons are spin-orbit coupled to a microscopically generated electric field applied perpendicular to the two-dimensional system. We show that interference of spin wave functions of electrons travelling through the two channels gives rise to interference/conductance patterns that lead to the observation of the geometric Berry’s phase. Achieving a predictable and measurable observation of Berry’s phase allows one to control the spin dynamics of the electrons. It is demonstrated that this system allows use of a microscopically generated electric field to control Berry’s phase, thus, enables one to tune the spin-dependent interference pattern and spintronic properties with no need for injection of spin-polarized electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Spin and charge thermopower effects in the ferromagnetic graphene junction

Using wave function matching approach and employing the Landauer-Buttiker formula, a ferromagnetic graphene junction with temperature gradient across the system is studied. We calculate the thermally induced charge and spin current as well as the thermoelectric voltage (Seebeck effect) in the linear and nonlinear regimes. Our calculation revealed that due to the electron-hole symmetry, the charge Seebeck coefficient is, for an undoped magnetic graphene, an odd function of chemical potential while the spin Seebeck coefficient is an even function regardless of the temperature gradient and junction length. We have also found with an accurate tuning external parameter, namely, the exchange filed and gate voltage, the temperature gradient across the junction drives a pure spin current without accompanying the charge current. Another important characteristic of thermoelectric transport, thermally induced current in the nonlinear regime, is examined. It would be our main finding that with increasing thermal gradient applied to the junction the spin and charge thermovoltages decrease and even become zero for non zero temperature bias.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

A Nonorthogonal Configuration Interaction Approach to Singlet Fission in Perylenediimide Compounds

Perylenediimide molecules constitute a family of chromophores that undergo singlet fission, a process in which an excited singlet state converts into lower energy triplets on two neighboring molecules, potentially increasing the efficiency of organic solar cells. Here, the nonorthogonal configuration interaction method is applied to study the effect of the different crystal packing of various perylenediimide derivatives on the relative energies of the singlet and triplet states, the intermolecular electronic couplings, and the relative rates for singlet fission. The analysis of the wave functions and electronic couplings reveals that charge transfer states play an important role in the singlet fission mechanism. Dimer conformations where the PDI molecules are at large displacements along the long axis and short on the short axis are posed as the most favorable for singlet fission. The role of the substituent at the imide group has been inspected concluding that, although it has no effect in the energies, for some conformations it significantly influences the electronic couplings, and therefore, replacing this substituent with hydrogen may introduce artifacts in the computational modeling of the PDI molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Quantum transitions through cosmological singularities

In a quantum theory of cosmology spacetime behaves classically only in limited patches of the configuration space on which the wave function of the universe is defined. Quantum transitions can connect classical evolution in different patches. Working in the saddle point approximation and in minisuperspace we compute quantum transitions connecting inflationary histories across a de Sitter like throat or a singularity. This supplies probabilities for how an inflating universe, when evolved backwards, transitions and branches into an ensemble of histories on the opposite side of a quantum bounce. Generalising our analysis to scalar potentials with negative regions we identify saddle points describing a quantum transition between a classically contracting, crunching ekpyrotic phase and an inflationary universe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Energy levels of odd-even nuclei using broken pair model

A method to calculate energy levels and wave functions of odd-even nuclei, in the frame work of the broken pair model have been developed. The accuracy of the model has been tested by comparing the shell model results of limiting cases in which the broken pair model exactly coincides with the shell model, where there are two-proton/neutron + one-neutron/proton in the valence levels. The model is then applied to calculate the energy levels of some nuclei in the Zirconium region. The model results compare reasonably well with the shell model as well as with the experimental data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Adiabatic phase-conserving processes for executing quantum operations with ultracold atoms

We have studied the regimes of deterministic single-atom Rydberg excitation in the conditions of Rydberg blockade and the methods of compensation for the dynamic phase of the wave function during the adiabatic passage. Using these methods, we have proposed schemes of single-qubit and two-qubit quantum states with mesoscopic atomic ensembles containing a random number of atoms, considred as quibits. The double adiabatic passage of the Förster resonance for two interacting atoms with a deterministic phase shift can be used for the implementation of two-qubit gates with reduced sensitivity of the gate fidelity to the fluctuations of the interatomic distance. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Ontological models with epistemic constraints: Local reconstruction of a dual-rail qubit

Restrictions on gaining information may significantly affect perception of the system under study. In this paper we are concerned with mechanisms introducing epistemic constraints in the framework of ontological models and discuss a scheme leading to the minimal operational account which does not rely on the knowledge of the underlying ontology. As a case in point, we construct local ontological model which simulates behaviour of a single quantum particle in dual-rail interferometric circuits. We show that for agents analysing conceivable experimental circuits predictions of the model are indistinguishable from their quantum mechanical counterparts, that is operational account of the model is equivalent to a qubit. Note that it contrasts with the usual understanding the collapse of the wave function as non-local phenomenon, namely the model is local from the construction with any form of ‘non-locality’ being explained as an epistemic effect due to incomplete information about the system. This illustrates flexibility of the ontological model framework, and in particular the possibility of different interpretations behind the same operational account. - Highlights: • Effects of restricted access to information about a system are discussed. • Mechanisms of epistemic constraints in the ontological model framework. • Operational description from the perspective of agents with restricted resources. • Construction of a local ontological model of dual-rail interferometric circuits. • Predictions of the model are indistinguishable from the quantum behaviour of a qubit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

The quantum Lane-Emden-type Kanai-Caldirola oscillators

We obtain the exact wave functions of two Lane-Emden-type Kanai-Caldirola (LE-KC) oscillators by using the dynamical invariant method. To do so, we analytically solve the respective Milne-Pinney equation for each oscillator. We also calculate the uncertainty product, the transition probability and the quantum-mechanical energy expectation value for each oscillator. We compare the results with those of the well-known KC oscillator. The quantum-mechanical energy expectation value of the KC oscillator goes to zero faster than that of the LE-KC oscillators, indicating that the KC system is more damped than the LE-KC ones.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

SU-F-I-11: Software Development for 4D-CBCT Research of Real-Time-Image Gated Spot Scanning Proton Therapy

Purpose: To acquire correct information for inside the body in patient positioning of Real-time-image Gated spot scanning Proton Therapy (RGPT), utilization of tomographic image at exhale phase of patient respiration obtained from 4-dimensional Cone beam CT (4D-CBCT) has been desired. We developed software named “Image Analysis Platform” for 4D-CBCT researches which has technique to segment projection-images based on 3D marker position in the body. The 3D marker position can be obtained by using two axes CBCT system at Hokkaido University Hospital Proton Therapy Center. Performance verification of the software was implemented. Methods: The software calculates 3D marker position retrospectively by using matching positions on pair projection-images obtained by two axes fluoroscopy mode of CBCT system. Log data of 3D marker tracking are outputted after the tracking. By linking the Log data and gantry-angle file of projection-image, all projection-images are equally segmented to spatial five-phases according to marker 3D position of SI direction and saved to specified phase folder. Segmented projection-images are used for CBCT reconstruction of each phase. As performance verification of the software, test of segmented projection-images was implemented for sample CT phantom (Catphan) image acquired by two axes fluoroscopy mode of CBCT. Dummy marker was added on the images. Motion of the marker was modeled to move in 3D space. Motion type of marker is sin4 wave function has amplitude 10.0 mm/5.0 mm/0 mm, cycle 4 s/4 s/0 s for SI/AP/RL direction. Results: The marker was tracked within 0.58 mm accuracy in 3D for all images, and it was confirmed that all projection-images were segmented and saved to each phase folder correctly. Conclusion: We developed software for 4D-CBCT research which can segment projection-image based on 3D marker position. It will be helpful to create high quality of 4D-CBCT reconstruction image for RGPT.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Structure of the spatial periphery of the isotopes {sup 9,11}Li

The cross sections for the (t, p) reactions on the lithium isotopes {sup 9,11}Li were calculated within a theoretical approach based on employing integral equations of the four-body problem in the Alt—Grassberger-Sandhas formalism and the multiparticle shell model. This made it possible to determine the wave functions for the relative motion of various clusters and the nuclear core and to calculate, on their basis, the root-mean-square radii of nuclei of the isotopes {sup 9,11}Li and the spatial structure of their neutron periphery. It is shown that the {sup 9}Li nucleus has virtually no neutron halo. The {sup 11}Li nucleus is a Borromean halo nucleus. The two-neutron periphery of this nucleus manifests itself in both spatial configurations, a dineutron and a cigar one, the respective root-mean-square radii being large (about 6.5 to 6.9 fm)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Intervalence charge transfer luminescence: The anomalous luminescence of cerium-doped Cs{sub 2}LiLuCl{sub 6} elpasolite

The existence of intervalence charge transfer (IVCT) luminescence is reported. It is shown that the so called anomalous luminescence of Ce-doped elpasolite Cs{sub 2}LiLuCl{sub 6}, which is characterized mainly by a very large Stokes shift and a very large band width, corresponds to an IVCT emission that takes place in Ce{sup 3+}–Ce{sup 4+} pairs, from the 5de{sub g} orbital of Ce{sup 3+} to 4f orbitals of Ce{sup 4+}. Its Stokes shift is the sum of the large reorganization energies of the Ce{sup 4+} and Ce{sup 3+} centers formed after the fixed-nuclei electron transfer and it is equal to the energy of the IVCT absorption commonly found in mixed-valence compounds, which is predicted to exist in this material and to be slightly larger than 10 000 cm{sup −1}. The large band width is the consequence of the large offset between the minima of the Ce{sup 3+}–Ce{sup 4+} and Ce{sup 4+}–Ce{sup 3+} pairs along the electron transfer reaction coordinate. This offset is approximately 2√(3) times the difference of Ce–Cl equilibrium distances in the Ce{sup 3+} and Ce{sup 4+} centers. It is shown that the energies of the peaks and the widths of IVCT absorption and emission bands can be calculated ab initio with reasonable accuracy from diabatic energy surfaces of the ground and excited states and that these can be obtained, in turn, from independent calculations on the donor and acceptor active centers. We obtained the energies of the Ce{sup 3+} and Ce{sup 4+} active centers of Ce-doped Cs{sub 2}LiLuCl{sub 6} by means of state-of-the-art wave-function-theory spin-orbit coupling relativistic calculations on the donor cluster (CeCl{sub 6}Li{sub 6}Cs{sub 8}){sup 11+} and the acceptor cluster (CeCl{sub 6}Li{sub 6}Cs{sub 8}){sup 12+} embedded in a quantum mechanical embedding potential of the host. The calculations provide interpretations of unexplained experimental observations as due to higher energy IVCT absorptions, and allow to reinterpret others. The existence of another IVCT emission of lower energy, at around 14 000-16 000 cm{sup −1} less than the 5dt{sub 2g} emission, is also predicted.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Leading order nonadiabatic corrections to rovibrational levels of H{sub 2}, D{sub 2}, and T{sub 2}

An efficient computational approach to nonadiabatic effects in the hydrogen molecule (H{sub 2}, D{sub 2}, and T{sub 2}) is presented. The electronic wave function is expanded in the James-Coolidge basis set, which enables obtaining a very high accuracy of nonadiabatic potentials. A single point convergence of the potentials with growing size of the basis set reveals a relative accuracy ranging from 10{sup −8} to 10{sup −13}. An estimated accuracy of the leading nonadiabatic correction to the rovibrational energy levels is of the order of 10{sup −7} cm{sup −1}. After a significant increase in the accuracy of the Born-Oppenheimer and adiabatic calculations, the nonadiabatic results presented in this report constitute another step towards highly accurate theoretical description of the hydrogen molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗