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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Insulating state to quantum Hall-like state transition in a spin-orbit-coupled two-dimensional electron system

We study interference and interactions in an InAs/InAsSb two-dimensional electron system. In such a system, spin-orbit interactions are shown to be strong, which result in weak antilocalization (WAL) and thereby positive magnetoresistance around zero magnetic field. After suppressing WAL by the magnetic field, we demonstrate that classical positive magnetoresistance due to spin-orbit coupling plays a role. With further increasing the magnetic field, the system undergoes a direct insulator-quantum Hall transition. By analyzing the magnetotransport behavior in different field regions, we show that both electron-electron interactions and spin-related effects are essential in understanding the observed direct transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Excitation energies along a range-separated adiabatic connection

We present a study of the variation of total energies and excitation energies along a range-separated adiabatic connection. This connection links the non-interacting Kohn–Sham electronic system to the physical interacting system by progressively switching on the electron–electron interactions whilst simultaneously adjusting a one-electron effective potential so as to keep the ground-state density constant. The interactions are introduced in a range-dependent manner, first introducing predominantly long-range, and then all-range, interactions as the physical system is approached, as opposed to the conventional adiabatic connection where the interactions are introduced by globally scaling the standard Coulomb interaction. Reference data are reported for the He and Be atoms and the H{sub 2} molecule, obtained by calculating the short-range effective potential at the full configuration-interaction level using Lieb's Legendre-transform approach. As the strength of the electron–electron interactions increases, the excitation energies, calculated for the partially interacting systems along the adiabatic connection, offer increasingly accurate approximations to the exact excitation energies. Importantly, the excitation energies calculated at an intermediate point of the adiabatic connection are much better approximations to the exact excitation energies than are the corresponding Kohn–Sham excitation energies. This is particularly evident in situations involving strong static correlation effects and states with multiple excitation character, such as the dissociating H{sub 2} molecule. These results highlight the utility of long-range interacting reference systems as a starting point for the calculation of excitation energies and are of interest for developing and analyzing practical approximate range-separated density-functional methodologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Renormalization screening and collision-induced quantum interference in dense plasmas

The influence of renormalization screening and collision-induced quantum interference in electron-electron collisions is investigated in partially ionized dense hydrogen plasmas. The effective interaction potential with the total spin-states of the collision system is considered to obtain the differential electron-electron scattering cross section. The results show that the renormalization plasma screening effect suppresses the electron-electron scattering cross section, including the quantum interference effect, especially, except for the forward and backward scattering directions. It is also shown that the renormalization plasma screening effect on the scattering cross section decreases with increasing collision energy. However, the renormalization screening effect is found to be important for the forward directions in the scattering cross section neglecting the quantum interference effect. The variations of the renormalization screening and collision-induced quantum interference effects are also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Linear temperature behavior of thermopower and strong electron-electron scattering in thick F-doped SnO{sub 2} films

Both the semi-classical and quantum transport properties of F-doped SnO{sub 2} thick films (∼1 μm) were investigated experimentally. We found that the resistivity caused by the thermal phonons obeys Bloch-Grüneisen law from ∼90 to 300 K, while only the diffusive thermopower, which varies linearly with temperature from 300 down to 10 K, can be observed. The phonon-drag thermopower is completely suppressed due to the long electron-phonon relaxation time in the compound. These observations, together with the fact that the carrier concentration has negligible temperature dependence, indicate that the conduction electrons in F-doped SnO{sub 2} films possess free-electron-like characteristics. At low temperatures, the electron-electron scattering dominates over the electron-phonon scattering and governs the inelastic scattering process. The theoretical predications of scattering rates of large- and small-energy-transfer electron-electron scattering processes, which are negligibly weak in three-dimensional disordered conventional conductors, are quantitatively tested in this lower carrier concentration and free-electron-like highly degenerate semiconductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Theory of charge transport in molecular junctions: From Coulomb blockade to coherent tunneling

We study charge transport through molecular junctions in the presence of electron-electron interaction using the nonequilibrium Green's function techniques and the renormalized perturbation theory. In the perturbation treatment, the zeroth-order Hamiltonian of the molecular junction is composed of independent single-impurity Anderson's models, which act as the channels where charges come through or occupy, and the interactions between different channels are treated as the perturbation. Using this scheme, the effects of molecule-lead, electron-electron, and hopping interactions are included nonperturbatively, and the charge transport processes can thus be studied in the intermediate parameter range from the Coulomb blockade to the coherent tunneling regimes. The concept of quasi-particles is introduced to describe the kinetic process of charge transport, and then the electric current can be studied and calculated. As a test study, the Hubbard model is used as the molecular Hamiltonian to simulate dimeric and trimeric molecular junctions. Various nonlinear current-voltage characteristics, including Coulomb blockade, negative differential resistance, rectification, and current hysteresis, are shown in the calculations, and the mechanisms are elucidated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Graphene with adatoms: Tuning the magnetic moment with an applied voltage

We show that, in graphene with a small concentration of adatoms, the total magnetic moment μ{sub T} can be switched on and off by varying the Fermi energy E{sub F}, either by applying a gate voltage or by suitable chemical doping. Our calculation is carried out using a simple tight-binding model described previously, combined with a mean-field treatment of the electron-electron interaction on the adatom. The values of E{sub F} at which the moment is turned on or off are controlled by the strength of the hopping between the graphene sheet and the adatom, the on-site energy of the adatom, and the strength of the electron-electron correlation energy U. Our result is qualitatively consistent with recent experiments [R. R. Nair et al., Nat. Commun. 4, 2010 (2013)].

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Plasmon resonance enhanced large third-order optical nonlinearity and ultrafast optical response in Au nanobipyramids

The third-order optical nonlinearity and response time of Au nanobipyramids have been investigated by using optical Kerr effect technique. Large third-order nonlinear optical susceptibility (χ{sup (3)}) and ultrafast optical response time have been obtained at the longitudinal surface plasmon resonance (LSPR) wavelength. As the excitation laser wavelength varies from non-resonance wavelength of 780 nm to the LSPR wavelength of 825 nm, χ{sup (3)} increases from 7.4 × 10{sup −14} to 3.9 × 10{sup −13} esu, the fast component of the response time decreases from 141 ± 23 to 83 ± 8 fs and the ratio of the fast component remains around 48%, while the slow response time decreases from 3200 ± 200 to 2310 ± 158 fs. The large enhancement of χ{sup (3)} is due to the large local field enhancement caused by the surface plasmon resonance, and the shortening of the response times are induced by the increased probability of the electron-electron and electron-phonon scatterings in the nanosystem. This significant ultrafast optical property in Au nanobipyramids has great application in future ultrafast information processors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Absorption of ac fields in amorphous indium-oxide films

Absorption data from applied ac fields in Anderson-localized amorphous indium-oxide (In{sub x}O) films are shown to be frequency and disorder dependent. The absorption shows a roll-off at a frequency which is much lower than the electron-electron scattering rate of the material when it is in the diffusive regime. This is interpreted as evidence for discreteness of the energy spectrum of the deeply localized regime. This is consistent with recent many-body localization scenarios. As the metal-insulator transition is approached, the absorption shifts to higher frequencies. Comparing with the previously obtained results on the crystalline version of indium-oxide (In{sub 2}O{sub 3−x}) implies a considerably higher inelastic electron-phonon scattering rate in the amorphous material. The range over which the absorption versus frequency decreases may indicate that a wide distribution of localization length is a common feature in these systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Characterization of multielectron dynamics in molecules: A multiconfiguration time-dependent Hartree-Fock picture

Using the framework of multiconfiguration theory, where the wavefunction Φ(t) of a many-electron system at time t is expanded as Φ(t)=∑{sub I}C{sub I}(t)Φ{sub I}(t) in terms of electron configurations (Φ{sub I}(t)), we divided the total electronic energy E(t) as E(t)=∑{sub I}|C{sub I}(t)|{sup 2}E{sub I}(t) . Here E{sub I}(t) is the instantaneous phase changes of C{sub I}(t) regarded as a configurational energy associated with Φ{sub I}(t). We then newly defined two types of time-dependent states: (i) a state at which the rates of population transfer among configurations are all zero; (ii) a state at which (E{sub I}(t)) associated with the quantum phases of C{sub I}(t) are all the same. We call the former time-dependent state a classical stationary state by analogy with the stationary (steady) states of classical reaction rate equations and the latter one a quantum stationary state. The conditions (i) and (ii) are satisfied simultaneously for the conventional stationary state in quantum mechanics. We numerically found for a LiH molecule interacting with a near-infrared (IR) field ε(t) that the condition (i) is satisfied whenever the average velocity of electrons is zero and the condition (ii) is satisfied whenever the average acceleration is zero. We also derived the chemical potentials μ{sub j}(t) for time-dependent natural orbitals ϕ{sub j}(t) of a many-electron system. The analysis of the electron dynamics of LiH indicated that the temporal change in Δμ{sub j}(t) ≡ μ{sub j}(t) + ε(t) · d{sub j}(t) − μ{sub j}(0) correlates with the motion of the dipole moment of ϕ{sub j}(t), d{sub j}(t). The values Δμ{sub j}(t) are much larger than the energy ζ{sub j}(t) directly supplied to ϕ{sub j}(t) by the field, suggesting that valence electrons exchange energy with inner shell electrons. For H{sub 2} in an intense near-IR field, the ionization efficiency of ϕ{sub j}(t) is correlated with Δμ{sub j}(t). Comparing Δμ{sub j}(t) to ζ{sub j}(t), we found that energy accepting orbitals of Δμ{sub j}(t) > ζ{sub j}(t) indicate high ionization efficiency. The difference between Δμ{sub j}(t) and ζ{sub j}(t) is significantly affected by electron-electron interactions in real time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Neutral particle effects on the spin-dependent electron scattering in dense plasmas

The influence of neutral particle collisions on the spin-channel preference for spin-asymmetry scattering is investigated in dense plasmas. The effective electron-electron interaction potential taking into account the electron-neutral collision effects is employed to obtain the scattering cross sections for the spin-triplet and singlet states and spin-asymmetry scattering parameter. It is found that the electron-neutral collision effect enhances the spin-asymmetry scattering parameter as well as the preference for the spin-singlet scattering channel. It is also shown that the preference for the spin-singlet scattering channel increases with an increase of the thermal energy. In addition, it is found that the angular averaged spin-asymmetry parameter decreases with increasing collision frequency and thermal energy. The variations of the spin-singlet and spin-triplet scattering channels are also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

The effect of electron-electron interaction induced dephasing on electronic transport in graphene nanoribbons

The effect of dephasing induced by electron-electron interaction on electronic transport in graphene nanoribbons is theoretically investigated. In the presence of disorder in graphene nanoribbons, wavefunction of electrons can set up standing waves along the channel and the conductance exponentially decreases with the ribbon's length. Employing the non-equilibrium Green's function formalism along with an accurate model for describing the dephasing induced by electron-electron interaction, we show that this kind of interaction prevents localization and transport of electrons remains in the diffusive regime where the conductance is inversely proportional to the ribbon's length.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states

The metal L-edge (2p → 3d) X-ray absorption spectra are affected by a number of different interactions: electron-electron repulsion, spin-orbit coupling, and charge transfer between metal and ligands, which makes the simulation of spectra challenging. The core restricted active space (RAS) method is an accurate and flexible approach that can be used to calculate X-ray spectra of a wide range of medium-sized systems without any symmetry constraints. Here, the applicability of the method is tested in detail by simulating three ferric (3d{sup 5}) model systems with well-known electronic structure, viz., atomic Fe{sup 3+}, high-spin [FeCl{sub 6}]{sup 3−} with ligand donor bonding, and low-spin [Fe(CN){sub 6}]{sup 3−} that also has metal backbonding. For these systems, the performance of the core RAS method, which does not require any system-dependent parameters, is comparable to that of the commonly used semi-empirical charge-transfer multiplet model. It handles orbitally degenerate ground states, accurately describes metal-ligand interactions, and includes both single and multiple excitations. The results are sensitive to the choice of orbitals in the active space and this sensitivity can be used to assign spectral features. A method has also been developed to analyze the calculated X-ray spectra using a chemically intuitive molecular orbital picture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Electron-electron scattering-induced channel hot electron injection in nanoscale n-channel metal-oxide-semiconductor field-effect-transistors with high-k/metal gate stacks

This work investigates electron-electron scattering (EES)-induced channel hot electron (CHE) injection in nanoscale n-channel metal-oxide-semiconductor field-effect-transistors (n-MOSFETs) with high-k/metal gate stacks. Many groups have proposed new models (i.e., single-particle and multiple-particle process) to well explain the hot carrier degradation in nanoscale devices and all mechanisms focused on Si-H bond dissociation at the Si/SiO{sub 2} interface. However, for high-k dielectric devices, experiment results show that the channel hot carrier trapping in the pre-existing high-k bulk defects is the main degradation mechanism. Therefore, we propose a model of EES-induced CHE injection to illustrate the trapping-dominant mechanism in nanoscale n-MOSFETs with high-k/metal gate stacks.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Spin decoherence in n-type GaAs: The effectiveness of the third-body rejection method for electron-electron scattering

We study the spin decoherence in n-type bulk GaAs for moderate electronic densities at room temperature using the Ensemble Monte Carlo method. We demonstrate that a technique called “third-body rejection method” devised by B. K. Ridley, J. Phys. C: Solid State Phys. 10, 1589 (1977) can be successfully adapted to Ensemble Monte Carlo method and used to tackle the problem of the electron-electron contribution to spin decoherence in the parameter region under study, where the electron-electron interaction can be reasonably described by a Yukawa potential. This scattering technique is employed in a doping region where one can expect that multiple collisions may play a role in carrier dynamics. By this technique, we are able to calculate spin relaxation times which are in very good agreement with the experimental results found by Oertel et al., Appl. Phys. Lett. 93, 13 (2008). Through this method, we show that the electron-electron scattering is overestimated in Born approximation, in agreement with previous results obtained by C. A. Kukkonen and H. Smith, Phys. Rev. B 8, 4601 (1973).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Phase-coherent electron transport in (Zn, Al)O{sub x} thin films grown by atomic layer deposition

A clear signature of disorder induced quantum-interference phenomena leading to phase-coherent electron transport was observed in (Zn, Al)O{sub x} thin films grown by atomic layer deposition. The degree of static-disorder was tuned by varying the Al concentration through periodic incorporation of Al{sub 2}O{sub 3} sub-monolayer in ZnO. All the films showed small negative magnetoresistance due to magnetic field suppressed weak-localization effect. The temperature dependence of phase-coherence length (l{sub φ}∝T{sup −3/4}), as extracted from the magnetoresistance measurements, indicated electron-electron scattering as the dominant dephasing mechanism. The persistence of quantum-interference at relatively higher temperatures up to 200 K is promising for the realization of ZnO based phase-coherent electron transport devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Facile synthesis and photoluminescence mechanism of graphene quantum dots

We report a facile hydrothermal synthesis of intrinsic fluorescent graphene quantum dots (GQDs) with two-dimensional morphology. This synthesis uses glucose, concentrate sulfuric acid, and deionized water as reagents. Concentrated sulfuric acid is found to play a key role in controlling the transformation of as-prepared hydrothermal products from amorphous carbon nanodots to well-crystallized GQDs. These GQDs show typical absorption characteristic for graphene, and have nearly excitation-independent ultraviolet and blue intrinsic emissions. Temperature-dependent PL measurements have demonstrated strong electron-electron scattering and electron-phonon interactions, suggesting a similar temperature behavior of GQDs to inorganic semiconductor quantum dots. According to optical studies, the ultraviolet emission is found to originate from the recombination of electron-hole pairs localized in the C=C bonds, while the blue emission is from the electron transition of sp{sup 2} domains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Basis convergence of range-separated density-functional theory

Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. We study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N{sub 2}, and H{sub 2}O) with cardinal number X of the Dunning basis sets cc − p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Gate-modulated weak anti-localization and carrier trapping in individual Bi{sub 2}Se{sub 3} nanoribbons

We report a gate-voltage modulation on the weak anti-localization of individual topological insulator Bi{sub 2}Se{sub 3} nanoribbons. The phase coherence length decreases with decreasing the carrier density of the surface states on the bottom surface of the Bi{sub 2}Se{sub 3} nanoribbon as tuning the gate voltage from 0 to −100 V, indicating that the electron-electron interaction dominates the decoherence at low carrier density. Furthermore, we observe an abnormal conductance decline at positive gate voltage regime, which is ascribed to the capture of surface carriers by the trapping centers in the surface oxidation layer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗