United States Naval Research Laboratory

International audience

Generalized gradient approximations (GGA's) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang have developed a GGA based on real-space cutoff of the spurious long-range components of the second-order gradient expansion for the exchange-correlation hole. We have found that this density functional performs well in numerical tests for a variety of systems: (1) Total energies of 30 atoms are highly accurate. (2) Ionization energies and electron affinities are improved in a statistical sense, although significant interconfigurational and interterm errors remain. (3) Accurate atomization energies are found for seven hydrocarbon molecules, with a rms error per bond of 0.1 eV, compared with 0.7 eV for the LSD approximation and 2.4 eV for the Hartree-Fock approximation. (4) For atoms and molecules, there is a cancellation of error between density functionals for exchange and correlation, which is most striking whenever the Hartree-Fock result is furthest from experiment. (5) The surprising LSD underestimation of the lattice constants of Li and Na by 3--4 % is corrected, and the magnetic ground state of solid Fe is restored. (6) The work function, surface energy (neglecting the long-range contribution), and curvature energy of a metallic surface are all slightly reduced in comparison with LSD. Taking account of the positive long-range contribution, we find surface and curvature energies in good agreement with experimental or exact values. Finally, a way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects.

PACS number(s)

A software package for the analysis of X-ray absorption spectroscopy (XAS) data is presented. This package is based on the IFEFFIT library of numerical and XAS algorithms and is written in the Perl programming language using the Perl/Tk graphics toolkit. The programs described here are: (i) ATHENA, a program for XAS data processing, (ii) ARTEMIS, a program for EXAFS data analysis using theoretical standards from FEFF and (iii) HEPHAESTUS, a collection of beamline utilities based on tables of atomic absorption data. These programs enable high-quality data analysis that is accessible to novices while still powerful enough to meet the demands of an expert practitioner. The programs run on all major computer platforms and are freely available under the terms of a free software license.

This review describes a new paradigm of electronics based on the spin degree of freedom of the electron. Either adding the spin degree of freedom to conventional charge-based electronic devices or using the spin alone has the potential advantages of nonvolatility, increased data processing speed, decreased electric power consumption, and increased integration densities compared with conventional semiconductor devices. To successfully incorporate spins into existing semiconductor technology, one has to resolve technical issues such as efficient injection, transport, control and manipulation, and detection of spin polarization as well as spin-polarized currents. Recent advances in new materials engineering hold the promise of realizing spintronic devices in the near future. We review the current state of the spin-based devices, efforts in new materials fabrication, issues in spin transport, and optical spin manipulation.

Certain subsystems of nonlinear, chaotic systems can be made to synchronize by linking them with common signals. The criterion for this is the sign of the sub-Lyapunov exponents. We apply these ideas to a real set of synchronizing chaotic circuits.

The Sloan Digital Sky Survey (SDSS) will provide the data to support detailed investigations of the distribution of luminous and non- luminous matter in the Universe: a photometrically and astrometrically calibrated digital imaging survey of pi steradians above about Galactic latitude 30 degrees in five broad optical bands to a depth of g' about 23 magnitudes, and a spectroscopic survey of the approximately one million brightest galaxies and 10^5 brightest quasars found in the photometric object catalog produced by the imaging survey. This paper summarizes the observational parameters and data products of the SDSS, and serves as an introduction to extensive technical on-line documentation.

The term ``sensitized luminescence'' in crystalline phosphors refers to the phenomenon whereby an impurity (activator, or emitter) is enabled to luminesce upon the absorption of light in a different type of center (sensitizer, or absorber) and upon the subsequent radiationless transfer of energy from the sensitizer to the activator. The resonance theory of Förster, which involves only allowed transitions, is extended to include transfer by means of forbidden transitions which, it is concluded, are responsible for the transfer in all inorganic systems yet investigated. The transfer mechanisms of importance are, in order of decreasing strength, the overlapping of the electric dipole fields of the sensitizer and the activator, the overlapping of the dipole field of the sensitizer with the quadrupole field of the activator, and exchange effects. These mechanisms will give rise to ``sensitization'' of about 103−104, 102, and 30 lattice sites surrounding each sensitizer in typical systems. The dependence of transfer efficiency upon sensitizer and activator concentrations and on temperature are discussed. Application is made of the theory to experimental results on inorganic phosphors, and further experiments are suggested.

We present a comprehensive, up-to-date compilation of band parameters for the technologically important III–V zinc blende and wurtzite compound semiconductors: GaAs, GaSb, GaP, GaN, AlAs, AlSb, AlP, AlN, InAs, InSb, InP, and InN, along with their ternary and quaternary alloys. Based on a review of the existing literature, complete and consistent parameter sets are given for all materials. Emphasizing the quantities required for band structure calculations, we tabulate the direct and indirect energy gaps, spin-orbit, and crystal-field splittings, alloy bowing parameters, effective masses for electrons, heavy, light, and split-off holes, Luttinger parameters, interband momentum matrix elements, and deformation potentials, including temperature and alloy-composition dependences where available. Heterostructure band offsets are also given, on an absolute scale that allows any material to be aligned relative to any other.

This paper describes the Seventh Data Release of the Sloan Digital Sky Survey (SDSS), marking the completion of the original goals of the SDSS and the end of the phase known as SDSS-II. It includes 11,663 deg2 of imaging data, with most of the ~2000 deg2 increment over the previous data release lying in regions of low Galactic latitude. The catalog contains five-band photometry for 357 million distinct objects. The survey also includes repeat photometry on a 120° long, 2fdg5 wide stripe along the celestial equator in the Southern Galactic Cap, with some regions covered by as many as 90 individual imaging runs. We include a co-addition of the best of these data, going roughly 2 mag fainter than the main survey over 250 deg2. The survey has completed spectroscopy over 9380 deg2; the spectroscopy is now complete over a large contiguous area of the Northern Galactic Cap, closing the gap that was present in previous data releases. There are over 1.6 million spectra in total, including 930,000 galaxies, 120,000 quasars, and 460,000 stars. The data release includes improved stellar photometry at low Galactic latitude. The astrometry has all been recalibrated with the second version of the USNO CCD Astrograph Catalog, reducing the rms statistical errors at the bright end to 45 milliarcseconds per coordinate. We further quantify a systematic error in bright galaxy photometry due to poor sky determination; this problem is less severe than previously reported for the majority of galaxies. Finally, we describe a series of improvements to the spectroscopic reductions, including better flat fielding and improved wavelength calibration at the blue end, better processing of objects with extremely strong narrow emission lines, and an improved determination of stellar metallicities.

Abstract A substantial fraction of the mysteries associated with crack extension might be eliminated if the description of fracture experiments could include some reasonable estimate of the stress conditions near the leading edge of a crack particularly at points of onset of rapid fracture and at points of fracture arrest. It is pointed out that for somewhat brittle tensile fractures in situations such that a generalized plane-stress or a plane-strain analysis is appropriate, the influence of the test configuration, loads, and crack length upon the stresses near an end of the crack may be expressed in terms of two parameters. One of these is an adjustable uniform stress parallel to the direction of a crack extension. It is shown that the other parameter, called the stress-intensity factor, is proportional to the square root of the force tending to cause crack extension. Both factors have a clear interpretation and field of usefulness in investigations of brittle-fracture mechanics.

(Abridged) The Large Area Telescope (Fermi/LAT, hereafter LAT), the primary instrument on the Fermi Gamma-ray Space Telescope (Fermi) mission, is an imaging, wide field-of-view, high-energy gamma-ray telescope, covering the energy range from below 20 MeV to more than 300 GeV. This paper describes the LAT, its pre-flight expected performance, and summarizes the key science objectives that will be addressed. On-orbit performance will be presented in detail in a subsequent paper. The LAT is a pair-conversion telescope with a precision tracker and calorimeter, each consisting of a 4x4 array of 16 modules, a segmented anticoincidence detector that covers the tracker array, and a programmable trigger and data acquisition system. Each tracker module has a vertical stack of 18 x,y tracking planes, including two layers (x and y) of single-sided silicon strip detectors and high-Z converter material (tungsten) per tray. Every calorimeter module has 96 CsI(Tl) crystals, arranged in an 8 layer hodoscopic configuration with a total depth of 8.6 radiation lengths. The aspect ratio of the tracker (height/width) is 0.4 allowing a large field-of-view (2.4 sr). Data obtained with the LAT are intended to (i) permit rapid notification of high-energy gamma-ray bursts (GRBs) and transients and facilitate monitoring of variable sources, (ii) yield an extensive catalog of several thousand high-energy sources obtained from an all-sky survey, (iii) measure spectra from 20 MeV to more than 50 GeV for several hundred sources, (iv) localize point sources to 0.3 - 2 arc minutes, (v) map and obtain spectra of extended sources such as SNRs, molecular clouds, and nearby galaxies, (vi) measure the diffuse isotropic gamma-ray background up to TeV energies, and (vii) explore the discovery space for dark matter.

We present Tor, a circuit-based low-latency anonymous communication service. This Onion Routing system addresses limitations in the earlier design by adding perfect forward secrecy, congestion control, directory servers, integrity checking, configurable exit policies, anticensorship features, guard nodes, application- and user-selectable stream isolation, and a practical design for location-hidden services via rendezvous points. Tor is deployed on the real-world Internet, requires no special privileges or kernel modifications, requires little synchronization or coordination between nodes, and provides a reasonable tradeoff between anonymity, usability, and efficiency. An earlier paper in 2004 described Tor’s original design; here we explain Tor’s current design as of late 2012, and describe our experiences with an international network of approximately 3000 nodes and 500000 users. We close with a list of open problems in anonymous communication.

An empirical many-body potential-energy expression is developed for hydrocarbons that can model intramolecular chemical bonding in a variety of small hydrocarbon molecules as well as graphite and diamond lattices. The potential function is based on Tersoff's covalent-bonding formalism with additional terms that correct for an inherent overbinding of radicals and that include nonlocal effects. Atomization energies for a wide range of hydrocarbon molecules predicted by the potential compare well to experimental values. The potential correctly predicts that the \ensuremath{\pi}-bonded chain reconstruction is the most stable reconstruction on the diamond {111} surface, and that hydrogen adsorption on a bulk-terminated surface is more stable than the reconstruction. Predicted energetics for the dimer reconstructed diamond {100} surface as well as hydrogen abstraction and chemisorption of small molecules on the diamond {111} surface are also given. The potential function is short ranged and quickly evaluated so it should be very useful for large-scale molecular-dynamics simulations of reacting hydrocarbon molecules.

The new NRLMSISE‐00 empirical atmospheric model extends from the ground to the exobase and is a major upgrade of the MSISE‐90 model in the thermosphere. The new model and the associated NRLMSIS database now include the following data: (1) total mass density from satellite accelerometers and from orbit determination (including the Jacchia and Barlier data sets), (2) temperature from incoherent scatter radar covering 1981–1997, and (3) molecular oxygen number density, [O 2 ], from solar ultraviolet occultation aboard the Solar Maximum Mission. A new component, “anomalous oxygen,” allows for appreciable O + and hot atomic oxygen contributions to the total mass density at high altitudes and applies primarily to drag estimation above 500 km. Extensive tables compare our entire database to the NRLMSISE‐00, MSISE‐90, and Jacchia‐70 models for different altitude bands and levels of geomagnetic activity. We also explore scientific issues related to the new data sets in the NRLMSIS database. Especially noteworthy is the solar activity dependence of the Jacchia data, with which we study a large O + contribution to the total mass density under the combination of summer, low solar activity, high latitude, and high altitude. Under these conditions, except at very low solar activity, the Jacchia data and the Jacchia‐70 model indeed show a significantly higher total mass density than does MSISE‐90. However, under the corresponding winter conditions, the MSIS‐class models represent a noticeable improvement relative to Jacchia‐70 over a wide range of F 10.7 . Considering the two regimes together, NRLMSISE‐00 achieves an improvement over both MSISE‐90 and Jacchia‐70 by incorporating advantages of each.

We determine best-fitting Euler vectors, closure-fitting Euler vectors, and a new global model (NUVEL-1) describing the geologically current motion between 12 assumed-rigid plates by inverting plate motion data we have compiled, critically analysed, and tested for self-consistency. We treat Arabia, India and Australia, and North America and South America as distinct plates, but combine Nubia and Somalia into a single African plate because motion between them could not be reliably resolved. The 1122 data from 22 plate boundaries inverted to obtain NUVEL-1 consist of 277 spreading rates, 121 transform fault azimuths, and 724 earthquake slip vectors. We determined all rates over a uniform time interval of 3.0m.y., corresponding to the centre of the anomaly 2A sequence, by comparing synthetic magnetic anomalies with observed profiles. The model fits the data well. Unlike prior global plate motion models, which systematically misfit some spreading rates in the Indian Ocean by 8–12mm yr−1, the systematic misfits by NUVEL-1 nowhere exceed ∼3 mm yr−1. The model differs significantly from prior global plate motion models. For the 30 pairs of plates sharing a common boundary, 29 of 30 P071, and 25 of 30 RM2 Euler vectors lie outside the 99 per cent confidence limits of NUVEL-1. Differences are large in the Indian Ocean where NUVEL-1 plate motion data and plate geometry differ from those used in prior studies and in the Pacific Ocean where NUVEL-1 rates are systematically 5–20 mm yr−1 slower than those of prior models. The strikes of transform faults mapped with GLORIA and Seabeam along the Mid-Atlantic Ridge greatly improve the accuracy of estimates of the direction of plate motion. These data give Euler vectors differing significantly from those of prior studies, show that motion about the Azores triple junction is consistent with plate circuit closure, and better resolve motion between North America and South America. Motion of the Caribbean plate relative to North or South America is about 7 mm yr−1 slower than in prior global models. Trench slip vectors tend to be systematically misfit wherever convergence is oblique, and best-fitting poles determined only from trench slip vectors differ significantly from their corresponding closure-fitting Euler vectors. The direction of slip in trench earthquakes tends to be between the direction of plate motion and the normal to the trench strike. Part of this bias may be due to the neglect of lateral heterogeneities of seismic velocities caused by cold subducting slabs, but the larger part is likely caused by independent motion of fore-arc crust and lithosphere relative to the overriding plate.

A new energy paradigm, consisting of greater reliance on renewable energy sources and increased concern for energy efficiency in the total energy lifecycle, has accelerated research into energy-related technologies. Due to their ubiquity, magnetic materials play an important role in improving the efficiency and performance of devices in electric power generation, conditioning, conversion, transportation, and other energy-use sectors of the economy. This review focuses on the state-of-the-art hard and soft magnets and magnetocaloric materials, with an emphasis on their optimization for energy applications. Specifically, the impact of hard magnets on electric motor and transportation technologies, of soft magnetic materials on electricity generation and conversion technologies, and of magnetocaloric materials for refrigeration technologies, are discussed. The synthesis, characterization, and property evaluation of the materials, with an emphasis on structure-property relationships, are discussed in the context of their respective markets, as well as their potential impact on energy efficiency. Finally, considering future bottlenecks in raw materials, options for the recycling of rare-earth intermetallics for hard magnets will be discussed.

An approach to electronics is emerging that is based on the up or down spin of the carriers rather than on electrons or holes as in traditional semiconductor electronics. The physical basis for the observed effects is presented, and the initial successful applications of this technology for information storage are reviewed. Additional opportunities for the exploitation of this technology, which are currently under study, are described.

We review the recent developments in the area of optical fiber grating sensors, including quasi-distributed strain sensing using Bragg gratings, systems based on chirped gratings, intragrating sensing concepts, long period-based grating sensors, fiber grating laser-based systems, and interferometric sensor systems based on grating reflectors.

Gallium oxide (Ga2O3) is emerging as a viable candidate for certain classes of power electronics, solar blind UV photodetectors, solar cells, and sensors with capabilities beyond existing technologies due to its large bandgap. It is usually reported that there are five different polymorphs of Ga2O3, namely, the monoclinic (β-Ga2O3), rhombohedral (α), defective spinel (γ), cubic (δ), or orthorhombic (ε) structures. Of these, the β-polymorph is the stable form under normal conditions and has been the most widely studied and utilized. Since melt growth techniques can be used to grow bulk crystals of β-GaO3, the cost of producing larger area, uniform substrates is potentially lower compared to the vapor growth techniques used to manufacture bulk crystals of GaN and SiC. The performance of technologically important high voltage rectifiers and enhancement-mode Metal-Oxide Field Effect Transistors benefit from the larger critical electric field of β-Ga2O3 relative to either SiC or GaN. However, the absence of clear demonstrations of p-type doping in Ga2O3, which may be a fundamental issue resulting from the band structure, makes it very difficult to simultaneously achieve low turn-on voltages and ultra-high breakdown. The purpose of this review is to summarize recent advances in the growth, processing, and device performance of the most widely studied polymorph, β-Ga2O3. The role of defects and impurities on the transport and optical properties of bulk, epitaxial, and nanostructures material, the difficulty in p-type doping, and the development of processing techniques like etching, contact formation, dielectrics for gate formation, and passivation are discussed. Areas where continued development is needed to fully exploit the properties of Ga2O3 are identified.