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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

A site-selective antiferromagnetic ground state in layered pnictide-oxide BaTi{sub 2}As{sub 2}O

The electronic and magnetic properties of BaTi{sub 2}As{sub 2}O have been investigated using both the first-principles and analytical methods. The full-potential linearized augmented plane-wave calculations show that the most stable state is a site-selective antiferromagnetic (AFM) metal with a 2×1×1 magnetic unit cell containing two nonmagnetic Ti atoms and two other Ti atoms with antiparallel moments. Further analysis to Fermi surface and spin susceptibility shows that the site-selective AFM ground state is driven by the Fermi surface nesting and the Coulomb correlation. Meanwhile, the charge density distribution remains uniform, suggesting that the phase transition at 200 K in experiment is a spin-density-wave transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Comparing Quasiparticle H 2 O Level Alignment on Anatase and Rutile TiO 2

Knowledge of the alignment of molecular frontier levels in the ground state can be used to predict the photocatalytic activity of an interface. The position of the adsorbate’s highest occupied molecular orbital (HOMO) levels relative to the substrate’s valence band maximum (VBM) in the interface describes the favorability of photogenerated hole transfer from the VBM to the adsorbed molecule. This is a key quantity for assessing and comparing H 2 O photooxidation activities on two prototypical photocatalytic TiO 2 surfaces: anatase (A)-TiO 2 (101) and rutile (R)-TiO 2 (110). Using the projected density of states (DOS) from state-of-the-art quasiparticle (QP) G 0 W 0 calculations, we assess the relative photocatalytic activity of intact and dissociated H 2 O on coordinately unsaturated (Ticus) sites of idealized stoichiometric A-TiO 2 (101)/R-TiO 2 (110) and bridging O vacancies (O br vac ) of defective A-TiO 2-x (101)/R-TiO 2-x (110) surfaces (x = 1/4, 1/8) for various coverages. Such a many-body treatment is necessary to correctly describe the anisotropic screening of electron-electron interactions at a photocatalytic interface and, hence, obtain accurate interfacial level alignments. The more favorable ground state HOMO level alignment for A-TiO 2 (101) may explain why the anatase polymorph shows higher photocatalytic activities than the rutile polymorph. Our results indicate that (1) hole trapping is more favored on A-TiO 2 (101) than RTiO 2 (110) and (2) HO@Ti cus is more photocatalytically active than intact H 2 O@Ti cus .

Environmental Molecular Sciences Laboratory↗
DOE OSTI2012

Magnetism of a relativistic degenerate electron gas in a strong magnetic field

The magnetization and magnetic susceptibility of a degenerate electron gas in a strong magnetic field in which electrons are located on the ground Landau level and the electron gas has the properties of a nonlinear paramagnet have been calculated. The paradoxical properties of the electron gas under these conditions-a decrease in the magnetization with the field and an increase in the magnetization with the temperature-have been revealed. It has been shown that matter under the corresponding conditions of neutron stars is a paramagnet with a magnetic susceptibility of {chi} {approx} 0.001.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Excitonic Aharonov-Bohm effect in a two-dimensional quantum ring

We study theoretically the optical properties of an exciton in a two-dimensional ring threaded by a magnetic flux. We model the quantum ring by a confining potential that can be continuously tuned from strictly one-dimensional to truly two-dimensional with finite radius-to-width ratio. We present an analytic solution of the problem when the electron-hole interaction is short ranged. The oscillatory dependence of the oscillator strength as a function of the magnetic flux is attributed to the Aharonov-Bohm effect. The amplitude of the oscillations changes upon increasing the width of the quantum ring. We find that the Aharonov-Bohm oscillations of the ground state of the exciton decrease with increasing the width, but, remarkably, the amplitude remains finite down to radius-to-width ratios less than unity. We attribute this resilience of the excitonic oscillations to the nonsimple connectedness of our chosen confinement potential with its centrifugal core at the origin.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Calorimetric and spectroscopic study of quasi-one-dimensional Haldane magnets (Y{sub 1-x}Nd{sub x}){sub 2}BaNiO{sub 5} (x = 1, 0.75, 0.50, 0.25)

The temperature dependences of the heat capacity and optical transmission spectra of quasi-one-dimensional Haldane magnets (Y{sub 1-x}Nd{sub x}){sub 2}BaNiO{sub 5} (x = 1, 0.75, 0.50, 0.25) have been studied. All the compounds studied undergoes antiferromagnetic ordering. In the ordered state, the internal magnetic field produces splitting of the ground-state Kramers doublet of Nd{sup 3+} ion. The temperature dependences of the magnitude of splitting, as determined from spectroscopic data, were used to calculate the Schottky anomaly on the heat capacity curve. Nonequivalent centers related to neodymium ions have been found in compounds with x = 0.75, 0.50, and 0.25.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Experimental Realization of Strong Effective Magnetic Fields in an Optical Lattice

We use Raman-assisted tunneling in an optical superlattice to generate large tunable effective magnetic fields for ultracold atoms. When hopping in the lattice, the accumulated phase shift by an atom is equivalent to the Aharonov-Bohm phase of a charged particle exposed to a staggered magnetic field of large magnitude, on the order of 1 flux quantum per plaquette. We study the ground state of this system and observe that the frustration induced by the magnetic field can lead to a degenerate ground state for noninteracting particles. We provide a measurement of the local phase acquired from Raman-induced tunneling, demonstrating time-reversal symmetry breaking of the underlying Hamiltonian. Furthermore, the quantum cyclotron orbit of single atoms in the lattice exposed to the magnetic field is directly revealed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Subwavelength optical lattices induced by position-dependent dark states

A method for the generation of subwavelength optical lattices based on multilevel dark states is proposed. The dark state is formed by a suitable combination of standing wave light fields, leading to position-dependent populations of the ground states. An additional field coupling dispersively to one of the ground states translates this position dependence into a subwavelength optical potential. We provide two semiclassical approaches to understand the involved physics, and demonstrate that they lead to identical results in a certain meaningful limit. Then we apply a Monte Carlo simulation technique to study the full quantum dynamics of the subwavelength trapping. Finally, we discuss the relevant time scales for the trapping, optimum conditions, and possible implementations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

The role of electron scattering with vibrationally excited nitrogen molecules on non-equilibrium plasma kinetics

Electron energy distribution functions have been calculated by a self-consistent model which couples the electron Boltzmann equation with vibrationally and electronically excited state kinetics and plasma chemistry. Moderate pressure nitrogen gas discharges in the E/N range from 30 to 60 Townsend are investigated comparing an electron-impact cross section set considering transitions starting from all the vibrational states, with reduced models, taking into account only collisions involving the ground vibrational level. The results, while confirming the important role of second kind collisions in affecting the eedf, show a large dependence of the eedf on the set of inelastic processes involving vibrationally and electronically excited molecules, pointing out the need of using a cross section database including processes linking excited states in non-equilibrium plasma discharge models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2010

Storage by trapping and spatial staggering of multiple interacting solitons in {Lambda}-type media

In this paper we investigate the properties of self-induced transparency (SIT) solitons, propagating in a {Lambda}-type medium. We find that the interaction between SIT solitons can lead to trapping with their phases preserved in the ground-state coherence of the medium. These phases can be altered in a systematic way by the application of appropriate light fields, such as additional SIT solitons. Furthermore, multiple independent SIT solitons can be made to propagate as bisolitons through their mutual interaction with a separate light field. Finally, we demonstrate that control of the SIT soliton phase can be used to implement an optical exclusive-or (xor) gate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Antiferromagnetism in a bosonic mixture of rubidium ({sup 87}Rb) and potassium ({sup 41}K)

We simulate the experimental possibility of observing antiferromagnetic (AF) order in bosonic mixtures of rubidium ({sup 87}Rb) and potassium ({sup 41}K) in a two-dimensional optical lattice in the presence of harmonic confinement. By tuning the interspecies interactions and the lattice heights, we have found the ground states, within the mean-field approximation, that interpolate from phase separation to AF order. For a moderate lattice height, the coexistence of the Mott and AF phases is possible for the Rb atoms whereas the K atoms remain in the AF-superfluid phase. This observation may provide an experimentally feasible route to hitherto unobserved AF order for {sup 87}Rb-{sup 41}K mixtures.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Gaps and pseudogaps in perovskite rare earth nickelates

We report on tunneling measurements that reveal the evolution of the quasiparticle state density in two rare earth perovskite nickelates, NdNiO{sub 3} and LaNiO{sub 3}, that are close to a bandwidth controlled metal to insulator transition. We measure the opening of a sharp gap of ∼30 meV in NdNiO{sub 3} in its insulating ground state. LaNiO{sub 3}, which remains a correlated metal at all practical temperatures, exhibits a pseudogap of the same order. The results point to both types of gaps arising from a common origin, namely, a quantum critical point associated with the T = 0 K metal-insulator transition. The results support theoretical models of the quantum phase transition in terms of spin and charge instabilities of an itinerant Fermi surface.

36 MATERIALS SCIENCE↗
DOE OSTI2010

Boundary quantum critical phenomena with entanglement renormalization

We propose the use of entanglement renormalization techniques to study boundary critical phenomena on a lattice system. The multiscale entanglement renormalization ansatz (MERA), in its scale invariant version, offers a very compact approximation to quantum critical ground states. Here we show that, by adding a boundary to the MERA, an accurate approximation to the ground state of a semi-infinite critical chain with an open boundary is obtained, from which one can extract boundary scaling operators and their scaling dimensions. As in Wilson's renormalization-group formulation of the Kondo problem, our construction produces, as a side result, an effective chain displaying explicit separation of energy scales. We present benchmark results for the quantum Ising and quantum XX models with free and fixed boundary conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Annual Status Report (FY2015) Performance Assessment for the Disposal of Low-Level Waste in the 200 West Area Burial Grounds

This annual review provides the projected dose estimates of radionuclide inventories disposed in the active 200 West Area Low-Level Burial Grounds (LLBGs) since September 26, 1988. These estimates area calculated using the original does methodology developed in the performance assessment (PA) analysis (WHC-EP-0645).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2011

Guided ion beam and theoretical study of the reactions of Os{sup +} with H{sub 2}, D{sub 2}, and HD

Reactions of the third-row transition metal cation Os{sup +} with H{sub 2}, D{sub 2}, and HD to form OsH{sup +} (OsD{sup +}) were studied using a guided ion beam tandem mass spectrometer. A flow tube ion source produces Os{sup +} in its {sup 6}D (6s{sup 1}5d{sup 6}) electronic ground state level. Corresponding state-specific reaction cross sections are obtained. The kinetic energy dependences of the cross sections for the endothermic formation of OsH{sup +} and OsD{sup +} are analyzed to give a 0 K bond dissociation energy of D{sub 0}(Os{sup +}-H) = 2.45 {+-} 0.10 eV. Quantum chemical calculations are performed here at several levels of theory, with B3LYP approaches generally overestimating the experimental bond energy whereas results obtained using BHLYP and CCSD(T), coupled-cluster with single, double, and perturbative triple excitations, levels show good agreement. Theory also provides the electronic structures of these species and the potential energy surfaces for reaction. Results from the reactions with HD provide insight into the reaction mechanism and indicate that Os{sup +} reacts via a direct reaction. We also compare this third-row transition metal system with the first-row and second-row congeners, Fe{sup +} and Ru{sup +}, and find that Os{sup +} reacts more efficiently with dihydrogen, forming a stronger M{sup +}-H bond. These differences can be attributed to the lanthanide contraction and relativistic effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Effect of hole doping on the electronic structure and the Fermi surface in the Hubbard model within norm-conserving cluster pertubation theory

The concentration dependences of the band structure, spectral weight, density of states, and Fermi surface in the paramagnetic state are studied in the Hubbard model within cluster pertubation theory with 2 Multiplication-Sign 2 clusters. Representation of the Hubbard X operators makes it possible to control conservation of the spectral weight in constructing cluster perturbation theory. The calculated value of the ground-state energy is in good agreement with the results obtained using nonperturbative methods such as the quantum Monte Carlo method, exact diagonalization of a 4 Multiplication-Sign 4 cluster, and the variational Monte Carlo method. It is shown that in the case of hole doping, the states in the band gap (in-gap states) lie near the top of the lower Hubbard band for large values of U and near the bottom of the upper band for small U. The concentration dependence of the Fermi surface strongly depends on hopping to second (t Prime ) and third (t Double-Prime ) neighbors. For parameter values typical of HTSC cuprates, the existence of three concentration regions with different Fermi surfaces is demonstrated. It is shown that broadening of the spectral electron density with an energy resolution typical of contemporary ARPES leads to a pattern of arcs with a length depending on the concentration. Only an order-of-magnitude decrease in the linewidth makes it possible to obtain the true Fermi surface from the spectral density. The kinks associated with strong electron correlations are detected in the dispersion relation below the Fermi level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

The interplay between magnetism, structure, and strong electron-phonon coupling in binary FeAs under pressure

Unlike the ferropnictide superconductors, which crystallize in a tetragonal crystal structure, binary FeAs forms in an orthorhombic crystal structure, where the local atomic environment resembles a highly distorted variant of the FeAs{sub 4} tetrahedral building block of the ferropnictide superconductors. However, like the parent compounds of the ferropnictide superconductors, FeAs undergoes magnetic ordering at low temperatures, with no evidence favoring a superconducting ground state at ambient pressure. We employ pressure-dependent electrical transport and x-ray diffraction measurements using diamond anvil cells to characterize the magnetic state and the structure as a function of pressure. While the structure persists up to 25 GPa, compressing continuously with pressure, magnetotransport measurements suggests that the magnetic state is destroyed near 11 GPa. The magnetic transition temperature is found to be remarkably robust under pressure, and transport measurements suggest that a dynamical structural instability coupled to the Fermi surface via a strong electron-phonon interaction may play an important role in enabling magnetism in FeAs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

Dynamics, synchronization, and quantum phase transitions of two dissipative spins

We analyze the static and dynamic properties of two Ising-coupled quantum spins embedded in a common bosonic bath as an archetype of dissipative quantum mechanics. First, we elucidate the ground-state phase diagram for an Ohmic and a sub-Ohmic bath using a combination of bosonic numerical renormalization group (NRG), analytical techniques, and intuitive arguments. Second, by employing the time-dependent NRG we investigate the system's rich dynamical behavior arising from the complex interplay between spin-spin and spin-bath interactions. Interestingly, spin oscillations can synchronize due to the proximity of the common non-Markovian bath and the system displays highly entangled steady states for certain nonequilibrium initial preparations. We complement our nonperturbative numerical results by exact analytical solutions when available and provide quantitative limits on the applicability of the perturbative Bloch-Redfield approach at weak coupling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

First-principles study of electronic properties of FeSe{sub 1-x}S{sub x} alloys

We have studied the electronic and superconducting properties of FeSe{sub 1-x}S{sub x} (x = 0.0, 0.04) alloys by first-principles calculations using the Korringa-Kohn-Rostoker Atomic Sphere Approximation within the coherent potential approximation (KKR-ASA-CPA). The electronic structure calculations show the ground states of S-doped FeSe to be nonmagnetic. We present the results of our unpolarized calculations for these alloys in terms of density of states (DOS), band structures, Fermi surfaces and the superconducting transition temperature of FeSe and FeSe{sub 0.96}S{sub 0.04} alloys. We find that the substitution of S at Se site into FeSe exhibit the subtle changes in the electronic structure with respect to the parent FeSe. We have also estimated bare Sommerfeld constant (γ{sub b}), electron-phonon coupling constant (λ) and the superconducting transition temperature (T{sub c}) for these alloys, which were found to be in good agreement with experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗