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At least 1,657 records · Page 92
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Mid-infrared silicon-on-sapphire waveguide coupled photonic crystal microcavities

We experimentally demonstrate a photonic crystal (PC) microcavity side coupled to a W1.05 photonic crystal waveguide fabricated in silicon-on-sapphire working in mid-IR regime at 3.43 μm. Using a fixed wavelength laser source, propagation characteristics of PC waveguides without microcavity are characterized as a function of lattice constant to determine the light line position, stop gap, and guided mode transmission behavior. The resonance of an L21 PC microcavity coupled to the W1.05 PCW in the guided mode transmission region is then measured by thermal tuning of the cavity resonance across the source wavelength. Resonance quality factor ∼3500 is measured from the temperature dependency curve.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Quantum diffusion with drift and the Einstein relation. II

This paper is a companion to Paper I [W. De Roeck, J. Fröhlich, and K. Schnelli, “Quantum diffusion with drift and the Einstein relation. I,” J. Math. Phys. 55, 075206 (2014)]. The purpose of this paper is to describe and prove a certain number of technical results used in Paper I, but not proven there. Both papers concern long-time properties (diffusion, drift) of the motion of a driven quantum particle coupled to an array of thermal reservoirs. The main technical results derived in the present paper are: (1) an asymptotic perturbation theory applicable for small driving force, and (2) the construction of time-dependent correlation functions of particle observables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Advances in QCD sum-rule calculations

We review the recent progress in the applications of QCD sum rules to hadron properties with the emphasis on the following selected problems: (i) development of new algorithms for the extraction of ground-state parameters from two-point correlators; (ii) form factors at large momentum transfers from three-point vacuum correlation functions: (iii) properties of exotic tetraquark hadrons from correlation functions of four-quark currents.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Nonrad: Computing nonradiative capture coefficients from first principles

Point defects in semiconductor crystals provide a means for carriers to recombine nonradiatively. This recombination process impacts the performance of devices. We present the Nonrad code that implements the first-principles approach of Alkauskas et al. (2014) [8] for the evaluation of nonradiative capture coefficients based on a quantum-mechanical description of the capture process. An approach for evaluating electron-phonon coupling within the projector augmented wave formalism is presented. We also show that the common procedure of replacing Dirac delta functions with Gaussians can introduce errors into the resulting capture rate, and implement an alternative scheme to properly account for vibrational broadening. Finally, we assess the accuracy of using an analytic approximation to the Sommerfeld parameter by comparing with direct numerical evaluation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Extrinsic n-type doping of Cd 3 As 2 thin films

Cd 3 As 2 provides an excellent platform for studying the physics of three-dimensional Dirac semimetals due to its stability as well as its compatibility with thin film growth. Crystals made using both bulk and thin film synthesis are unintentionally doped n-type, and other than introducing Zn to reduce the carrier concentration, no efforts have been reported to alter this intrinsic doping without major changes to the band structure. Here, group VI elements Te and Se are introduced during epitaxy to increase the electron concentration of the films. Starting from an unintentionally doped electron concentration of 1–2 × 10 17 cm -3 , concentrations of up to 3 × 10 18 cm -3 are achieved. Analysis of Shubnikov–de Haas oscillations reveals good agreement in calculated effective mass and Fermi velocity of highly doped films with unintentionally doped single crystals with similar electron concentrations. The density functional theory is also performed to study the effects of group VI substitutions and confirms no strong perturbations in the electronic structure. This work ultimately demonstrates tunability in the carrier concentration using extrinsic dopants without substantial changes in the band structure, allowing for intentional design of Fermi-level position for device applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Pressure-induced phase transition and electrical properties of thermoelectric Al-doped Mg{sub 2}Si

A recent study has shown the thermoelectric performance of Al-doped Mg{sub 2}Si materials can be significantly enhanced at moderate pressure. To understand the cause of this phenomenon, we have performed in situ angle dispersive X-ray diffraction and infrared reflectivity measurements up to 17 GPa at room temperature. Contrary to previous experiment, using helium as a pressure transmission medium, no structural transformation was observed in pure Mg{sub 2}Si. In contrast, a phase transition from cubic anti-fluorite (Fm-3m) to orthorhombic anti-cotunnite (Pnma) was observed in the Al-doped sample at 10 GPa. Infrared reflectivity measurements show the electrical conductivity increases with pressure and is further enhanced after the phase transition. The electron density of states at the Fermi level computed form density functional calculations predict a maximum thermoelectric power factor at 1.9 GPa, which is in good agreement with the experimental observation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1994

NLTE model stellar atmospheres with line blanketing near the series limits

In this paper we study the influence of line-merging regions at the intermediate long-wavelength side of a continuum threshold on the computed model atmosphere structure and predicted spectrum. In order to model these regions sufficiently accurately, we have developed two concepts. First, we have extended the occupation probability formalism of Hummer and Mihalas to non-local thermodynamic equilibrium (non-LTE) plasmas. Second, in order to treat the very complicated opacity in the line merging region, we have generalized the concept of opacity distribution functions to treat non-LTE situations. All Rydberg states are consistently included within this framework, so that no arbitrary cutoff of high (LTE) levels is made. We have calculated several pure hydrogen models atmospheres for two effective temperatures, T(sub eff) = 20000 and 35000 K, and discussed the differences between models calculated with various treatments of the line merging. In particular, we have shown that the error in the predicted profiles of Balmer lines resulting from the neglect of line merging is typically of the order of 3-4%, while the errors in the far-UV portion of the Balmer continuum reaches 15-35%. The errors generally decrease with increasing effective temperature. At the same time, the internal accuracy of the models is shown to be about or below 0.5% for all predicted spectral features. We conclude that for interpreting current high-accuracy spectrophotometric observations models including the line merging are necessary, and that the formalism developed in this paper is capable of providing a sufficiently accurate and robust modeling technique.

Hubeny, I.↗
DOE OSTI2024

Generalized Bayesian MARS: Tools for Stochastic Computer Model Emulation

The multivariate adaptive regression spline (MARS) approach of Friedman and its Bayesian counterpart are effective approaches for the emulation of computer models. The traditional assumption of Gaussian errors limits the usefulness of MARS, and many popular alternatives, when dealing with stochastic computer models. Here, we propose a generalized Bayesian MARS (GBMARS) framework which admits the broad class of generalized hyperbolic distributions as the induced likelihood function. This allows us to develop tools for the emulation of stochastic simulators which are parsimonious, scalable, and interpretable and require minimal tuning, while providing powerful predictive and uncertainty quantification capabilities. GBMARS is capable of robust regression with t distributions, quantile regression with asymmetric Laplace distributions, and a general form of “Normal-Wald” regression in which the shape of the error distribution and the structure of the mean function are learned simultaneously. We demonstrate the effectiveness of GBMARS on various stochastic computer models, and we show that it compares favorably to several popular alternatives.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Energetics of intrinsic defects in NiO and the consequences for its resistive random access memory performance

Energetics for a variety of intrinsic defects in NiO are calculated using state-of-the-art ab initio hybrid density functional theory calculations. At the O-rich limit, Ni vacancies are the lowest cost defect for all Fermi energies within the gap, in agreement with the well-known p-type behaviour of NiO. However, the ability of the metal electrode in a resistive random access memory metal-oxide-metal setup to shift the oxygen chemical potential towards the O-poor limit results in unusual NiO behaviour and O vacancies dominating at lower Fermi energy levels. Calculated band diagrams show that O vacancies in NiO are positively charged at the operating Fermi energy giving it the advantage of not requiring a scavenger metal layer to maximise drift. Ni and O interstitials are generally found to be higher in energy than the respective vacancies suggesting that significant recombination of O vacancies and interstitials does not take place as proposed in some models of switching behaviour.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Solitons and protein folding: An In Silico experiment

Protein folding [1] is the process of formation of a functional 3D structure from a random coil — the shape in which amino-acid chains leave the ribosome. Anfinsen’s dogma states that the native 3D shape of a protein is completely determined by protein’s amino acid sequence. Despite the progress in understanding the process rate and the success in folding prediction for some small proteins, with presently available physics-based methods it is not yet possible to reliably deduce the shape of a biologically active protein from its amino acid sequence. The protein-folding problem endures as one of the most important unresolved problems in science; it addresses the origin of life itself. Furthermore, a wrong fold is a common cause for a protein to lose its function or even endanger the living organism. Soliton solutions of a generalized discrete non-linear Schrödinger equation (GDNLSE) obtained from the energy function in terms of bond and torsion angles κ and τ provide a constructive theoretical framework for describing protein folds and folding patterns [2]. Here we study the dynamics of this process by means of molecular-dynamics simulations. The soliton manifestation is the pattern helix–loop–helix in the secondary structure of the protein, which explains the importance of understanding loop formation in helical proteins. We performed in silico experiments for unfolding one subunit of the core structure of gp41 from the HIV envelope glycoprotein (PDB ID: 1AIK [3]) by molecular-dynamics simulations with the MD package GROMACS. We analyzed 80 ns trajectories, obtained with one united-atom and two different all-atom force fields, to justify the side-chain orientation quantification scheme adopted in the studies and to eliminate force-field based artifacts. Our results are compatible with the soliton model of protein folding and provide first insight into soliton-formation dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

The complexity of { 11 2 ¯ 1 } twin interface structure and energetics in HCP materials

Here, the quest for a deeper understanding of the mechanical properties of HCP alloys has been an ongoing effort. Due to the lack of a sufficient number of slip systems, twin nucleation and migration originate as a substantial plastic deformation mechanism in HCP metals. The paper uncovers the energetics and atomistic mechanism of the {$11\overline{2}1$} < $11\overline{2}6$ > which is one of the most prominent twin modes in HCP materials that has not been fully understood. In view of corrugated {$11\overline{2}1$} interfaces, the positioning of lattice/motif atoms needs to be clarified. First, we establish the initial twin boundary (TB) structure unambiguously via the lattice offsets resulting in volume invariancy and correct relative positioning of the twin variants. Secondly, the TB migration mechanism is determined from a crystallographic (zero net shuffle, $Σ\vec{s}$ = 0) and energetic standpoints (minimum energy path). The Generalized Planar Fault Energy (GPFE) curves are calculated for Ti, Hf, Mg, and Zr. Such GPFE curves for this twin mode are calculated for the first time, and point to unusually high unstable energies (300-850 mJ/m 2 ), and low migration barriers (<60 mJ/m 2 ) for twinning accompanied with large shuffle magnitudes, |$\vec{s}$|, comparable to the Burger’s vector (|$\vec{s}$| ≅ $b_e$ > 0.44Å)

36 MATERIALS SCIENCE↗
DOE OSTI2019

Collective charge and spin dynamics in low-dimensional itinerant electron systems with spin-orbit coupling

This research project in theoretical condensed-matter physics aims to study the collective charge and spin excitations of itinerant quasi-two-dimensional electronic systems such as doped semiconductor nanostructures and carbon-based materials, in the presence of impurities and spin-orbit coupling. In previous work under DOE support, we had discovered an interesting interplay between many-body effects and Rashba and Dresselhaus spin-orbit interactions: contrary to many situation in spintronics where spin-orbit interactions lead to loss of spin coherence, collective spin modes are robust against such coherence losses, and behave as macroscopic quantum objects with a collective magnetic moment precessing about an effective spin-orbit magnetic field. Experimental data for GaAs and CdMnTe quantum wells, obtained by our collaborators at the University Pierre et Marie Curie in Paris, confirmed our predictions and suggested that the observed effect is universal. However, a full theoretical explanation of the effect is still missing, and a wealth of new experimental data remains to be analyzed. We therefore plan to address the following three interrelated objectives: 1. Theory of collective modes in chiral systems. We will explore the various ways in which spin-orbit interactions affect collective spin-density and spin-flip excitations in semiconductor quantum wells. The goal will be to develop a universal formalism for chiral collective modes, with a particular emphasis on analytic results for dispersion relations, which will be compared with experimental results from inelastic light scattering. We will calculate the linewidths of spin plasmons and spin-flip waves due to impurity scattering and spin Coulomb drag from first principles. 2.Many-body effects in noncollinear magnetism. We will describe electronic many-body effects using time-dependent density-functional theory (TDDFT) in the linear-response regime. Quantum wells with spin-orbit coupling are noncollinear itinerant magnetic systems at the crossover between two and three dimensions, which poses subtle challenges for standard exchange-correlation (xc) functionals such as the local-density approximation (LDA). We will develop new orbital-dependent xc functionals for noncollinear magnetic systems by generalizing the so-called STLS approach. 3. Beyond single semiconductor quantum wells. We will consider quantum well bilayer or multilayer systems with spin-orbit coupling, where the coupling between the quasi-2D electron systems leads to acoustic and optical modes (in phase and out of phase). How are these modes affected if the two layers have the same or different chirality? Plasmon modes have been widely studied in graphene and other topological materials, and we will study collective spin excitations in graphene and other carbon-based materials in the presence of spin-orbit coupling and magnetic fields. The potential impact of the proposed research will be both on a fundamental and a practical level. A universal theory of chiral collective modes will advance our understanding of the interplay between many-body effects and spin-orbit interactions in a wide variety of materials and systems. A generalized STLS approach for noncollinear magnetism will be of wide interest beyond the systems studied here. This work may also point towards new ways of manipulating and controlling spin waves in low-dimensional itinerant electron systems: this could be used to encode, transport and process information, which would be of interest to the field of magnon spintronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Analysis of the multipactor effect in circular waveguides excited by two orthogonal polarization waves

Circular waveguides, either employed as resonant cavities or as irises connecting adjacent guides, are widely present in many passive components used in different applications (i.e., particle accelerators and satellite subsystems). In this paper, we present the study of the multipactor effect in circular waveguides considering the coexistence of the two polarizations of the fundamental TE{sub 11} circular waveguide mode. For a better understanding of the problem, only low multipactor orders have been explored as a function of the polarization ellipse eccentricity. Special attention has been paid to the linear and circular polarizations, but other more general configurations have also been explored.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Exchange-correlation functional challenges in modeling quaternary chalcogenides

The development of next-generation quaternary chalcogenides, such as Cu2ZnSnS4 (CZTS) and Cu2ZnGeS4 (CZGS), for solar energy and thermoelectric applications hinges upon both careful experimentation and accurate quantum mechanical modeling. To address the latter, many have turned to density functional theory (DFT), which offers several choices for the approximate treatment of electron exchange and correlation (XC). Popular XC functionals include the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) and the recently developed strongly constrained and appropriately normed (SCAN) meta-GGA. Extensions of DFT functionals, such as adding a Hubbard U correction and introducing a fraction of the Fock exchange (hybrid functionals), have been used widely to model systems containing 3d metal ions. However, no studies yet have compared comprehensively PBE(+U) and SCAN(+U) in the quality of their predictions of the bulk and defect thermodynamics of quaternary chalcogenides, which play a critical role in device fabrication and performance. Hence, here we calculate the (i) 0 K formation energies of bulk Ge compounds and (ii) neutral defect formation energies including charge-balanced (e.g., CuZn + ZnCu) and charge-imbalanced (e.g., CuSn) combinations of antisites and vacancies in CZTS and CZGS using the PBE, PBE +U, SCAN, SCAN +U, and the hybrid Heyd-Scuseria-Ernzerhof XC frameworks. We find that the formation energies of charge-imbalanced defects are more sensitive to the choice of the XC functional than those of charge-balanced defects, which can be explained by the differences in the extent of penalization of defect-generated delocalized electrons/holes by PBE, PBE +U, SCAN, and SCAN +U. Additionally, our results show that SCAN systematically underbinds Ge-containing compounds, thus highlighting the need for even further improvement of XC functionals. Based on our findings, we recommend the use of SCAN for modeling quaternary chalcogenides because its errors are systematic, and it has the firmest theoretical underpinning. Our work provides guidance for future modeling of quaternary chalcogenides.

14 SOLAR ENERGY↗
DOE OSTI2019

Pseudo-differential representation of the metaplectic transform and its application to fast algorithms

The metaplectic transform (MT), also known as the linear canonical transform, is a unitary integral mapping that is widely used in signal processing and can be viewed as a generalization of the Fourier transform. For a given function $ψ$ on an $N$-dimensional continuous space q , the MT of $ψ$ is parameterized by a rotation (or more generally, a linear symplectic transformation) of the 2$N$-dimensional phase space ( q,p ), where p is the wavevector space dual to q . In this study, we derive a pseudo-differential form of the MT. For small-angle rotations, or near-identity transformations of the phase space, it readily yields asymptotic differential representations of the MT, which are easy to compute numerically. Rotations by larger angles are implemented as successive applications of $K \gg 1$ small-angle MTs. The algorithm complexity scales as $O(KN^3N_p)$ where $N_p$ is the number of grid points. Here, we present a numerical implementation of this algorithm and discuss how to mitigate the associated numerical instabilities.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Effect of land use and soil organic matter quality on the structure and function of microbial communities in pastoral soils: Implications for disease suppression

Cropping soils vary in extent of natural suppression of soil-borne plant diseases. However, it is unknown whether similar variation occurs across pastoral agricultural systems. We examined soil microbial community properties known to be associated with disease suppression across 50 pastoral fields varying in management intensity. The composition and abundance of the disease-suppressive community were assessed from both taxonomic and functional perspectives. Pseudomonas bacteria were selected as a general taxonomic indicator of disease suppressive potential, while genes associated with the biosynthesis of a suite of secondary metabolites provided functional markers (GeoChip 5.0 microarray analysis). The composition of both the Pseudomonas communities and disease suppressive functional genes were responsive to land use. Underlying soil properties explained 37% of the variation in Pseudomonas community structure and up to 61% of the variation in the abundance of disease suppressive functional genes. Notably, measures of soil organic matter quality, C:P ratio, and aromaticity of the dissolved organic matter content (carbon recalcitrance), influenced both the taxonomic and functional disease suppressive potential of the pasture soils. Our results suggest that key components of the soil microbial community may be managed on-farm to enhance disease suppression and plant productivity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Photoacoustic tomography based on the Green's function retrieval with ultrasound interferometry for sample partially behind an acoustically scattering layer

Acoustically inhomogeneous mediums with multiple scattering are often the nightmare of photoacoustic tomography. In order to break this limitation, a photoacoustic tomography scheme combining ultrasound interferometry and time reversal is proposed to achieve images in acoustically scattering medium. An ultrasound interferometry is developed to determine the unknown Green's function of strong scattering tissue. Using the determined Greens' function, a time-reversal process is carried out to restore images behind an acoustically inhomogeneous layer from the scattering photoacoustic signals. This method effectively decreases the false contrast, noise, and position deviation of images induced by the multiple scattering. Phantom experiment is carried out to validate the method. Therefore, the proposed method could have potential value in extending the biomedical applications of photoacoustic tomography in acoustically inhomogeneous tissue.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo

We have applied the many-body ab initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure and the energetics of the oxygen vacancy, zinc interstitial, and hydrogen impurities in ZnO. We show that DMC is an accurate and practical method that can be used to characterize multiple properties of materials that are challenging for density functional theory (DFT) approximations. DMC agrees with experimental measurements to within 0.3 eV, including the band-gap of ZnO, the ionization potential of O and Zn, and the atomization energy of O{sub 2}, ZnO dimer, and wurtzite ZnO. DMC predicts the oxygen vacancy as a deep donor with a formation energy of 5.0(2) eV under O-rich conditions and thermodynamic transition levels located between 1.8 and 2.5 eV from the valence band maximum. Our DMC results indicate that the concentration of zinc interstitial and hydrogen impurities in ZnO should be low under n-type and Zn- and H-rich conditions because these defects have formation energies above 1.4 eV under these conditions. Comparison of DMC and hybrid functionals shows that these DFT approximations can be parameterized to yield a general correct qualitative description of ZnO. However, the formation energy of defects in ZnO evaluated with DMC and hybrid functionals can differ by more than 0.5 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗