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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Electronic structure of mononuclear Cu-based molecule from density-functional theory with self-interaction correction

In this paper, we investigate the electronic structure of a planar mononuclear Cu-based molecule [Cu(C 6 H 4 S 2 ) 2 ] z in two oxidation states ( z = –2, –1) using density-functional theory (DFT) with Fermi–Löwdin orbital (FLO) self-interaction correction (SIC). The dianionic Cu-based molecule was proposed to be a promising qubit candidate. Self-interaction error within approximate DFT functionals renders severe delocalization of electron and spin densities arising from 3 d orbitals. The FLO-SIC method relies on optimization of Fermi–Löwdin orbital descriptors (FODs) with which localized occupied orbitals are constructed to create SIC potentials. Starting with many initial sets of FODs, we employ a frozen-density loop algorithm within the FLO-SIC method to study the Cu-based molecule. We find that the electronic structure of the molecule remains unchanged despite somewhat different final FOD configurations. In the dianionic state (spin S = 1/2), FLO-SIC spin density originates from the Cu d and S p orbitals with an approximate ratio of 2:1, in quantitative agreement with multireference calculations, while in the case of SIC-free DFT, the orbital ratio is reversed. Overall, FLO-SIC lowers the energies of the occupied orbitals and, in particular, the 3 d orbitals unhybridized with the ligands significantly, which substantially increases the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) compared to SIC-free DFT results. The FLO-SIC HOMO–LUMO gap of the dianionic state is larger than that of the monoanionic state, which is consistent with experiment. Our results suggest a positive outlook of the FLO-SIC method in the description of magnetic exchange coupling within 3 d -element-based systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Algorithms For Segmentation Of Complex-Amplitude SAR Data

Several algorithms implement improved method of segmenting highly speckled, high-resolution, complex-amplitude synthetic-aperture-radar (SAR) digitized images into regions, within each backscattering characteristics similar or homogeneous from place to place. Method provides for approximate, deterministic solution by two alternative algorithms almost always converging to local minimums: one, Iterative Conditional Modes (ICM) algorithm, which locally maximizes posterior probability density of region labels; other, Maximum Posterior Marginal (MPM) algorithm, which maximizes posterior marginal density of region labels at each pixel location. ICM algorithm optimizes reconstruction of underlying scene. MPM algorithm minimizes expected number of misclassified pixels, possibly better in remote sensing of natural scenes.

Rignot, Eric J. M.↗
NASA NTRS2011

Pulsed Laser System to Simulate Effects of Cosmic Rays in Semiconductor Devices

Spaceflight system electronic devices must survive a wide range of radiation environments with various particle types including energetic protons, electrons, gamma rays, x-rays, and heavy ions. High-energy charged particles such as heavy ions can pass straight through a semiconductor material and interact with a charge-sensitive region, generating a significant amount of charge (electron-hole pairs) along their tracks. These excess charges can damage the device, and the response can range from temporary perturbations to permanent changes in the state or performance. These phenomena are called single event effects (SEE). Before application in flight systems, electronic parts need to be qualified and tested for performance and radiation sensitivity. Typically, their susceptibility to SEE is tested by exposure to an ion beam from a particle accelerator. At such facilities, the device under test (DUT) is irradiated with large beams so there is no fine resolution to investigate particular regions of sensitivity on the parts. While it is the most reliable approach for radiation qualification, these evaluations are time consuming and costly. There is always a need for new cost-efficient strategies to complement accelerator testing: pulsed lasers provide such a solution. Pulsed laser light can be utilized to simulate heavy ion effects with the advantage of being able to localize the sensitive region of an integrated circuit. Generally, a focused laser beam of approximately picosecond pulse duration is used to generate carrier density in the semiconductor device. During irradiation, the laser pulse is absorbed by the electronic medium with a wavelength selected accordingly by the user, and the laser energy can ionize and simulate SEE as would occur in space. With a tightly focused near infrared (NIR) laser beam, the beam waist of about a micrometer can be achieved, and additional scanning techniques are able to yield submicron resolution. This feature allows mapping of all of the sensitive regions of the studied device with fine resolution, unlike heavy ion experiments. The problematic regions can be precisely identified, and it provides a considerable amount of information about the circuit. In addition, the system allows flexibility for testing the device in different configurations in situ.

Aveline, David C.↗
DOE OSTI2020

Radiative capture rates at deep defects from electronic structure calculations

We present a methodology to calculate radiative carrier capture coefficients at deep defects in semiconductors and insulators from first principles. Electronic structure and lattice relaxations are accurately described with hybrid density functional theory. Calculations of capture coefficients provide an additional validation of the accuracy of these functionals in dealing with localized defect states. We also discuss the validity of the Condon approximation, showing that even in the event of large lattice relaxations the approximation is accurate. We test the method on GaAs:VGa-TeAs and GaN:CN, for which reliable experiments are available, and demonstrate very good agreement with measured capture coefficients.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Exploring interlayer coupling in the twisted bilayer PtTe 2

We have investigated interlayer interactions in the bilayer PtTe 2 system, which influence the electronic energy bands near the Fermi level. Our diffusion Monte Carlo (DMC) calculations for the high-symmetry bilayer stackings (AA, AB, AC) manifest distinct interlayer binding characteristics among the stacking modes by revealing significantly different interlayer separations depending on the stacking, which is critical to understanding the interlayer coupling of the twisted bilayers consisting of various local stacking arrangements. Furthermore, a comparison between the interlayer separations obtained from DMC and density functional theory (DFT) shows that meta-generalized gradient approximation (GGA)-based van der Waals–DFT results agree with DMC for different layer stackings, including twisted bilayers, but only the ground-state AA stacking matches well with GGA-based DFT predictions. This underscores the importance of accurate exchange-correlation potentials even for capturing the stacking-dependent interlayer binding properties. We further show that the variability in DFT-predicted interlayer separations is responsible for the large discrepancy of band structures in the 21 . 79 ∘ twisted bilayer PtTe 2 , affecting its classification as metallic or insulating. These results demonstrate the importance of obtaining a correct description of stacking-dependent interlayer coupling in modeling delicate bilayer systems at finite twists. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
NASA NTRS1992

Radial vibrations of a sodium ion inside icosahedral C60

The very high symmetry of icosahedral C60 suggests that, as a first approximation, an atom trapped inside C60 would be subject to a potential that is radially symmetric about the center. All-electron local-density-functional calculations of the total energy of a sodium ion as a function of radial displacement from the center along the fivefold axis of C60 serve to refine such a radial potential. In particular, the calculations suggest studying potentials that have minima displaced from the center. An analytic functional form for a radial potential having a positive cusp at the origin is proposed, and the s-wave radial solutions of the corresponding Schroedinger equation are examined.

Ballester, J. L.↗
DOE OSTI2021

Describing adsorption of benzene, thiophene, and xenon on coinage metals by using the Zaremba–Kohn theory-based model

Semilocal (SL) density functional approximations (DFAs) are widely applied but have limitations due to their inability to incorporate long-range van der Waals (vdW) interaction. Non-local functionals (vdW-DF, VV10, and rVV10) or empirical methods (DFT+D, DFT+vdW, and DFT+MBD) are used with SL-DFAs to account for such missing interaction. The physisorption of a molecule on the surface of the coinage metals (Cu, Ag, and Au) is a typical example of systems where vdW interaction is significant. However, it is difficult to find a general method that reasonably describes both adsorption energy and geometry of even the simple prototypes of cyclic and heterocyclic aromatic molecules such as benzene (C 6 H 6 ) and thiophene (C 4 H 4 S), respectively, with reasonable accuracy. Here, we present an alternative scheme based on Zaremba–Kohn theory, called DFT+vdW-dZK. We show that unlike other popular methods, DFT+vdW-dZK and particularly SCAN+vdW-dZK give an accurate description of the physisorption of a rare-gas atom (xenon) and two small albeit diverse prototype organic molecules on the (111) surfaces of the coinage metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Local distribution of old neutron stars

The local distribution of old disk neutron stars is approximated with a 1D model, in which the steady state distribution in the direction perpendicular to the Galactic plane is calculated, assuming a variety of the initial radio pulsar positions and velocities, and various Galactic potentials. It is found that the local distribution of old neutron stars is dominated by those that were born with very low velocities. The high-velocity neutron stars spend most of their lifetime far in the Galactic halo and do not contribute much to the local density. Therefore, the rms velocity at birth is not a good indicator of the scale height of the old population. The most likely half-density scale height for the old disk neutron stars is approximately 350 pc, the same as for the old disk G, K, and M stars. If gamma-ray bursts originate on old disk neutron stars, then 350 pc should also be the scale height for the bursters.

Frei, Szolt↗
DOE OSTI2020

Generalized gradient approximations with local parameters

Here we develop and demonstrate the performance of a nonseparable form of the generalized gradient approximation (GGA) for exchange and correlation that includes locally varying parameters that match second-order gradient expansion behavior. Specifically, the high- and low-density limits are included to recover locally the linear response through inclusion of their dependence on the electron density. This local parametrization allows the GGA form to provide varying behavior depending on the density regime. On the basis of an extensive series of property calculations involving both molecules and solids, we show that this nonempirical methodology can lead to a balanced GGA description of both finite and extended systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Reshaped Weyl fermionic dispersions driven by Coulomb interactions in MoTe 2

In this work, we report the direct evidence of impacts of the Coulomb interaction in a prototypical Weyl semimetal, MoTe 2 , that alter its bare bands in a wide range of energy and momentum. Our quasiparticle interference patterns measured using scanning tunneling microscopy are shown to match the joint density of states of quasiparticle energy bands including momentum-dependent self-energy corrections, while electronic energy bands based on the other simpler local approximations of the Coulomb interaction fail to explain neither the correct number of quasiparticle pockets nor the shape of their dispersions observed in our spectrum. With this, we predict a transition between type-I and type-II Weyl fermions with doping and resolve its disparate quantum oscillation experiments, thus highlighting the critical roles of Coulomb interactions in layered Weyl semimetals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Electronic structure of intrinsic defects in c -gallium nitride: Density functional theory study without the jellium approximation

Here, we report the first nonjellium, systematic, density functional theory (DFT) study of intrinsic and extrinsic defects and defect levels in zinc-blende (cubic) gallium nitride. We use the local moment counter charge (LMCC) method, the standard Perdew-Becke-Ernzerhoff (PBE) exchange-correlation potential, and two pseudopotentials, where the Ga 3$\textit{d}$ orbitals are either in the core ($d^0$) or explicitly in the valence set ($d^{10}$). We studied 64, 216, 512, and 1000 atom supercells, and demonstrated convergence to the infinite limit, crucial for delineating deep from shallow states near band edges, and for demonstrating the elimination of finite cell-size errors. Contrary to common claims, we find that exact exchange is not required to obtain defect levels across the experimental band gap. As was true in silicon, silicon carbide, and gallium arsenide, the extremal LMCC defect levels of the aggregate of defects yield an effective LMCC defect band gap that is within 10% of the experimental gap (3.3 eV) for both pseudopotentials. We demonstrate that the gallium vacancy is more complicated than previously reported. There is dramatic metastability–a nearest-neighbor nitrogen atom shifts into the gallium site, forming an antisite, nitrogen vacancy pair, which is more stable than the simple vacancy for positive charge states. Our assessment of the $d^0$ and $d^{10}$ pseudopotentials yields minimal differences in defect structures and defect levels. The better agreement of the $d^0$ lattice constant with experiment suggests that the more computationally economical $d^0$ pseudopotentials are sufficient to achieve the fidelity possible within the physical accuracy of DFT, and thereby enable calculations in larger supercells necessary to demonstrate convergence with respect to finite size supercell errors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1979

Neutralization tests on the SERT 2 spacecraft

Neutralization test data obtained on the SERT 2 spacecraft are presented. Tests included ion beam neutralization of a thruster by a close (normal design) neutralizer as well as by a distant (1 meter) neutralizer. Parameters affecting neutralization, such as neutralizer bias voltage, neutralizer anode voltage, local spacecraft plasma density, and solar array voltage configuration were varied and changes in plasma potentials were measured. A plasma model is presented as an approximation of observed results.

Kerslake, W. R.↗
DOE OSTI2022

Estimating the local dark matter density in a non-axisymmetric wobbling disc

The density of dark matter near the Sun, ρDM, ⊙, is important for experiments hunting for dark matter particles in the laboratory, and for constraining the local shape of the Milky Way’s dark matter halo. Estimates to date have typically assumed that the Milky Way’s stellar disc is axisymmetric and in a steady-state. Yet the Milky Way disc is neither, exhibiting prominent spiral arms and a bar, and vertical and radial oscillations. Here, we assess the impact of these assumptions on determinations of ρDM, ⊙ by applying a free-form, steady-state, Jeans method to two different N-body simulations of Milky Way-like galaxies. In one, the galaxy has experienced an ancient major merger, similar to the hypothesized Gaia–Sausage–Enceladus; in the other, the galaxy is perturbed more recently by the repeated passage and slow merger of a Sagittarius-like dwarf galaxy. We assess the impact of each of the terms in the Jeans–Poisson equations on our ability to correctly extract ρDM, ⊙ from the simulated data. We find that common approximations employed in the literature – axisymmetry and a locally flat rotation curve – can lead to significant systematic errors of up to a factor ~1.5 in the recovered surface mass density ~2 kpc above the disc plane, implying a fractional error on ρDM, ⊙ of the order of unity. However, once we add in the tilt term and the rotation curve term in our models, we obtain an unbiased estimate of ρDM, ⊙, consistent with the true value within our 95 percent confidence intervals for realistic 20 percent uncertainties on the baryonic surface density of the disc. Other terms – the axial tilt, 2nd Poisson and time-dependent terms – contribute less than 10 percent to ρDM, ⊙ (given current data) and can be safely neglected for now. In the future, as more data become available, these terms will need to be included in the analysis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Electronic structure of van der Waals ferromagnet CrI 3 from self-consistent vertex corrected GW approaches

Electronic structure of the layered van der Waals ferromagnet CrI 3 is studied with self consistent diagrammatic approaches beyond the GW approximation. Considerable improvement in the calculated band gap as compared to the non-self-consistent G0W0 results has been found. Certain spectral features in the valence bands discovered recently by the angle resolved photoemission spectroscopy, are reproduced better when we use full frequency dependent self energy. Density functional theory and the quasiparticle self-consistent GW method which are based on the frequency-independent self energy are unable to resolve these features. The non-locality effects in the diagrams beyond the GW approximation are large for both polarizability and self energy. This finding can potentially have an impact on the development of methods like the GW+DMFT (dynamical mean field theory).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1972

Anode heat transfer for a flowing argon plasma at elevated electron temperature.

Theoretical investigation of heat transfer from a preionized gaseous plasma flowing over an anode surface at an elevated electron temperature in the presence of an electric field normal to the surface. A laminar boundary layer is considered in which only the velocity profile is locally similar and fluid properties are assumed to change uniformly in the gas flow direction. Results obtained by an approximation method show that for moderate current densities, the velocity and temperature distributions are insensitive to current. In addition, the effect of elevated electron temperature is negligible on convective heat transfer, but is significant for the overall heat transfer due to the enthalpy transport by current. Total heat flux to the anode is obtained by evaluating the Nusselt number and adding terms due to the potential drop in the sheath and the surface work function.

Bose, T. K.↗
NASA NTRS1979

Evaluation of a locally homogeneous model of spray evaporation

A model of spray evaporation which employs a second-order turbulence model in conjunction with the locally homogeneous flow approximation, which implies infinitely fast interphase transport rates is presented. Measurements to test the model were completed for single phase constant and variable density jets, as well as an evaporating spray in stagnant air. Profiles of mean velocity, composition, temperature and drop size distribution as well as velocity fluctuations and Reynolds stress, were measured within the spray. Predictions were in agreement with measurements in single phase flows and also with many characteristics of the spray, e.g. flow width, radial profiles of mean and turbulent quantities, and the axial rate of decay of mean velocity and mixture fraction.

Shearer, A. J.↗
NASA NTRS2000

Estimating the Crustal Power Spectrum From Vector Magsat Data: Crustal Power Spectrum

The Earth's magnetic field can be subdivided into core and crustal components and we seek to characterize the crustal part through its spatial power spectrum (R(sub l)). We process vector Magsat data to isolate the crustal field and then invert power spectral densities of flight-local components along-track for R(sub l) following O'Brien et al. [1999]. Our model (LPPC) is accurate up to approximately degree 45 (lambda=900 km) - this is the resolution limit of our data and suggests that global crustal anomaly maps constructed from vector Magsat data should not contain features with wavelengths less than 900 km. We find continental power spectra to be greater than oceanic ones and attribute this to the relative thicknesses of continental and oceanic crust.

Lowe, David A. J.↗
NASA NTRS1994

On the decay of outbursts in dwarf novae nad X-ray novae

We perform computations using a time-dependent model for the accretion disk limit-cycle mechanism to examine the decay of the optical light following the peak of a dwarf nova outburst. We present the results of a parameter study of the physical input variables which affect the decay rate. In the model, the decay is brought about by a cooling transition front which begins at large radii in the disk and moves inward. The nature of the decay is strongly influenced by the radial dependence of the accretion disk viscosity parameter alpha. To obtain exponential decays for typical dwarf nova parameters, we require alpha proportional to r(exp epsilon(sub 0)), where epsilon(sub 0) approximately = 0.3-0.4. The exact value of epsilon(sub 0) which produces exponential decays depends on factors such as the mass of the accreting star and the inner radius of the accretion disk. Therefore, the observed ubiquity of exponential decays in two different types of systems (dwarf novae and X-ray novae) leads us to believe that alpha is an unnatural scaling for the viscosity. The physics of the cooling transition front must be self-regulating in that the timescale (-parital derivative of lnSigma(r)/partial derivative +)(exp -1) (where Sigma is the surface density) for mass extraction across the front remains constant. This may be consistent with a scaling alpha proportional to (h/r)(exp n), where h is the local disk semi-thickness and n approximately 1-2. As regards the speed of the cooling front, we find v(sub F)(r) proportional to r(exp p), where p approximately 3 at large radii, with an abrupt transition to p approximately 0 at some smaller radius. The r(exp 3) dependence is much steeper than has been found by previous workers and appears to result from the strong variation of specific heat within the cooling front when the front resides at a large radius in the disk. The outflow of disk material across the cooling front causes a significant departure of dln T(sub dff0/dln r from the standard value of -0.75 (expected from steady state accretion) within about 0.2 dex in radius of the break associated with the cooling front -- T(sub eff) aproximately 10(exp 3.9) K (r/10(exp 10 cm)) (exp -0.1). These effects should be observable with eclipse mapping. Finally, it appears that the relatively slow decay rate for the optical flux in the 1975 outburst of A0620-00 can be accounted for if the primary is a approximately 10 Solar mass black hole.

Cannizzo, John K.↗