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Results for “ELECTRON-ELECTRON INTERACTIONS”

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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Effect of electron-electron interaction on cyclotron resonance in high-mobility InAs/AlSb quantum wells

We report observation of electron-electron (e-e) interaction effect on cyclotron resonance (CR) in InAs/AlSb quantum well heterostructures. High mobility values allow us to observe strongly pronounced triple splitting of CR line at noninteger filling factors of Landau levels ν. At magnetic fields, corresponding to ν > 4, experimental values of CR energies are in good agreement with single-electron calculations on the basis of eight-band k ⋅ p Hamiltonian. In the range of filling factors 3 < ν < 4 pronounced, splitting of CR line, exceeding significantly the difference in single-electron CR energies, is discovered. The strength of the splitting increases when occupation of the partially filled Landau level tends to a half, being in qualitative agreement with previous prediction by MacDonald and Kallin [Phys. Rev. B 40, 5795 (1989)]. We demonstrate that such behaviour of CR modes can be quantitatively described if one takes into account both electron correlations and the mixing between conduction and valence bands in the calculations of matrix elements of e-e interaction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Crossover of electron-electron interaction effect in Sn-doped indium oxide films

We systematically study the structures and electrical transport properties of a series of Sn-doped indium oxide (ITO) films with thickness t ranging from ∼5 to ∼53 nm. Scanning electron microscopy and x-ray diffraction results indicate that the t ≲ 16.8 nm films are polycrystalline, while those t ≳ 26.7 nm films are epitaxially grown along [100] direction. For the epitaxial films, the Altshuler and Aronov electron-electron interaction (EEI) effect governs the temperature behaviors of the sheet conductance σ{sub □} at low temperatures, and the ratios of relative change of Hall coefficient ΔR{sub H}/R{sub H} to relative change of sheet resistance ΔR{sub □}/R{sub □} are ≈2, which is quantitatively consistent with Altshuler and Aronov EEI theory and seldom observed in other systems. For those polycrystalline films, both the sheet conductance and Hall coefficient vary linearly with logarithm of temperature below several tens Kelvin, which can be well described by the current EEI theories in granular metals. We extract the intergranular tunneling conductance of each film by comparing the σ{sub □}(T) data with the predication of EEI theories in granular metals. It is found that when the tunneling conductance is less than the conductance of a single indium tin oxide (ITO) grain, the ITO film reveals granular metal characteristics in transport properties; conversely, the film shows transport properties of homogeneous disordered conductors. Our results indicate that electrical transport measurement can not only reveal the underlying charge transport properties of the film but also be a powerful tool to detect the subtle homogeneity of the film.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Molecular dynamics simulations of field emission from a planar nanodiode

High resolution molecular dynamics simulations with full Coulomb interactions of electrons are used to investigate field emission in planar nanodiodes. The effects of space-charge and emitter radius are examined and compared to previous results concerning transition from Fowler-Nordheim to Child-Langmuir current [Y. Y. Lau, Y. Liu, and R. K. Parker, Phys. Plasmas 1, 2082 (1994) and Y. Feng and J. P. Verboncoeur, Phys. Plasmas 13, 073105 (2006)]. The Fowler-Nordheim law is used to determine the current density injected into the system and the Metropolis-Hastings algorithm to find a favourable point of emission on the emitter surface. A simple fluid like model is also developed and its results are in qualitative agreement with the simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Infrared conductivity of cuprates using Yang-Rice-Zhang ansatz: Review of our recent investigations

A review of our recent investigations related to the ac transport properties in the psedogapped state of cuprate high temperature superconductors is presented. For our theoretical calculations we use a phenomenological Green’s function proposed by Yang, Rice and Zhang (YRZ). This is based upon the renormalized mean-field theory of the Hubbard model and takes into account the strong electron-electron interaction present in Cuprates. The pseudogap is also taken into account through a proposed self energy. We have tested the form of the Green’s function by computing ac conductivity of cuprates and then compared with experimental results. We found agreement between theory and experiment in reproducing the doping evolution of ac conductivity but there is a problem with absolute magnitudes and their frequency dependence. This shows a partial success of the YRZ ansatz. The ways to rectify it are suggested and worked out.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Magnetization of a parabolic quantum dot in the presence of Rashba and Dresselhaus spin-orbit interactions

The magnetization of a parabolic quantum dot has been studied as a function of temperature and external magnetic field in the presence of Rashba, Dresselhaus Spin Orbit Interactions (SOI) and the electron-electron interactions. By the introduction of a simple and physically reasonable model potential, the problem has been solved exactly up to second order in both the SOI terms. Both the SOI found to be showing considerable effects on the magnetization of the quantum dot. The effect of electron-electron interaction on the magnetization also has been studied.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Next generation of the self-consistent and environment-dependent Hamiltonian: Applications to various boron allotropes from zero- to three-dimensional structures

An upgrade of the previous self-consistent and environment-dependent linear combination of atomic orbitals Hamiltonian (referred as SCED-LCAO) has been developed. This improved version of the semi-empirical SCED-LCAO Hamiltonian, in addition to the inclusion of self-consistent determination of charge redistribution, multi-center interactions, and modeling of electron-electron correlation, has taken into account the effect excited on the orbitals due to the atomic aggregation. This important upgrade has been subjected to a stringent test, the construction of the SCED-LCAO Hamiltonian for boron. It was shown that the Hamiltonian for boron has successfully characterized the electron deficiency of boron and captured the complex chemical bonding in various boron allotropes, including the planar and quasi-planar, the convex, the ring, the icosahedral, and the fullerene-like clusters, the two-dimensional monolayer sheets, and the bulk alpha boron, demonstrating its transferability, robustness, reliability, and predictive power. The molecular dynamics simulation scheme based on the Hamiltonian has been applied to explore the existence and the energetics of ∼230 compact boron clusters B{sub N} with N in the range from ∼100 to 768, including the random, the rhombohedral, and the spherical icosahedral structures. It was found that, energetically, clusters containing whole icosahedral B{sub 12} units are more stable for boron clusters of larger size (N > 200). The ease with which the simulations both at 0 K and finite temperatures were completed is a demonstration of the efficiency of the SCED-LCAO Hamiltonian.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Correlations in rare-earth transition-metal permanent magnets

It is investigated how electron-electron correlations affect the intrinsic properties of rare-earth transition-metal magnets. Focusing on orbital moment and anisotropy, we perform model calculations for 3d-4f alloys and density-functional theory (DFT) calculations for NdCo{sub 5}. On an independent-electron level, the use of a single Slater determinant with broken spin symmetry introduces Hund's rule correlations, which govern the behavior of rare-earth ions and of alloys described by the local spin density approximation (LSDA) and LSDA + U approximations to DFT. By contrast, rare-earth ions in intermetallics involve configuration interactions between two or more Slater determinants and lead to phenomena such as spin-charge distribution. Analyzing DFT as a Legendre transformation and using Bethe's crystal-field theory, we show that the corresponding density functionals are very different from familiar LSDA-type expressions and outline the effect of spin-charge separation on the magnetocrystalline anisotropy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Theoretical study of Coulomb correlations and spin-orbit coupling in SrIrO{sub 3}

Given that energy scales associated with crystal field splitting, spin orbit coupling and coulomb correlations in iridates are comparable, hence leading to exotic properties, we investigate the physical properties of orthorhombic SrIrO{sub 3} using density functional theory. Our calculations, however, show that SrIrO{sub 3} is a bad metal with no long range magnetic ordering, unlike its sister compounds Sr{sub 2}IrO{sub 4} and Sr{sub 3}Ir{sub 2}O{sub 7}. Moreover, despite having large band width, it appears conclusive that the larger resistivity in SrIrO{sub 3} is due to spin orbit interactions. Besides, the effects of electron-electron correlations on its electronic structure and magnetic properties are also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Linear mean free path and quadratic temperature dependence of electron-phonon scattering rate in V{sub 82}Al{sub 18-x}Fe{sub x} alloys at low temperature

We have reported a comprehensive study on temperature and disorder dependence of inelastic electron dephasing scattering rate in disordered V{sub 82}Al{sub 18-x}Fe{sub x} alloys. The dephasing scattering time has been measured by analysis of low field magnetoresistance using the weak localization theory. In absence of magnetic field the variation of low temperature resistivity rise follows the relation Δρ(T)∝−ρ{sub 0}{sup 5/2}√(T), which is well described by three-dimensional electron-electron interactions. The temperature-independent dephasing rate strongly depends on disorder and follows the relation τ{sub 0}{sup −1}∝l{sub e}, where l{sub e} is the electron elastic mean free path. The inelastic electron-phonon scattering rate obeying the anomalous relation τ{sub e−ph}{sup −1}∝T{sup 2}l{sub e}. This anomalous behavior of τ{sub e−ph}{sup −1} cannot be explained in terms of current theories for electron-phonon scattering in impure dirty conductors.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Representing the thermal state in time-dependent density functional theory

Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state by a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wavefunctions are fixed by the initial state in TDDFT. We work to address this puzzle by (A) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (B) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

The magnetic field dependence of cross-effect dynamic nuclear polarization under magic angle spinning

We develop a theoretical description of Dynamic Nuclear Polarization (DNP) in solids under Magic Angle Spinning (MAS) to describe the magnetic field dependence of the DNP effect. The treatment is based on an efficient scheme for numerical solution of the Liouville-von Neumann equation, which explicitly takes into account the variation of magnetic interactions during the sample spinning. The dependence of the cross-effect MAS-DNP on various parameters, such as the hyperfine interaction, electron-electron dipolar interaction, microwave field strength, and electron spin relaxation rates, is analyzed. Electron spin relaxation rates are determined by electron paramagnetic resonance measurements, and calculations are compared to experimental data. Our results suggest that the observed nuclear magnetic resonance signal enhancements provided by MAS-DNP can be explained by discriminating between “bulk” and “core” nuclei and by taking into account the slow DNP build-up rate for the bulk nuclei.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

On the ultrafast charge migration and subsequent charge directed reactivity in Cl⋯N halogen-bonded clusters following vertical ionization

In this article, we have presented ultrafast charge transfer dynamics through halogen bonds following vertical ionization of representative halogen bonded clusters. Subsequent hole directed reactivity of the radical cations of halogen bonded clusters is also discussed. Furthermore, we have examined effect of the halogen bond strength on the electron-electron correlation- and relaxation-driven charge migration in halogen bonded complexes. For this study, we have selected A-Cl (A represents F, OH, CN, NH{sub 2}, CF{sub 3}, and COOH substituents) molecules paired with NH{sub 3} (referred as ACl:NH{sub 3} complex): these complexes exhibit halogen bonds. To the best of our knowledge, this is the first report on purely electron correlation- and relaxation-driven ultrafast (attosecond) charge migration dynamics through halogen bonds. Both density functional theory and complete active space self-consistent field theory with 6-31 + G(d, p) basis set are employed for this work. Upon vertical ionization of NCCl⋯NH{sub 3} complex, the hole is predicted to migrate from the NH{sub 3}-end to the ClCN-end of the NCCl⋯NH{sub 3} complex in approximately 0.5 fs on the D{sub 0} cationic surface. This hole migration leads to structural rearrangement of the halogen bonded complex, yielding hydrogen bonding interaction stronger than the halogen bonding interaction on the same cationic surface. Other halogen bonded complexes, such as H{sub 2}NCl:NH{sub 3}, F{sub 3}CCl:NH{sub 3}, and HOOCCl:NH{sub 3}, exhibit similar charge migration following vertical ionization. On the contrary, FCl:NH{sub 3} and HOCl:NH{sub 3} complexes do not exhibit any charge migration following vertical ionization to the D{sub 0} cation state, pointing to interesting halogen bond strength-dependent charge migration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Range-separated double-hybrid density-functional theory applied to periodic systems

Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order Møller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been implemented for periodic systems using Gaussian-type basis functions and the local correlation framework. The performance of these range-separated double hybrids has been benchmarked on a significant set of systems including rare-gas, molecular, ionic, and covalent crystals. The use of spin-component-scaled MP2 for the long-range part has been tested as well. The results show that the value of μ = 0.5 bohr{sup −1} for the range-separation parameter usually used for molecular systems is also a reasonable choice for solids. Overall, these range-separated double hybrids provide a good accuracy for binding energies using basis sets of moderate sizes such as cc-pVDZ and aug-cc-pVDZ.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Finite-temperature coupled-cluster, many-body perturbation, and restricted and unrestricted Hartree–Fock study on one-dimensional solids: Luttinger liquids, Peierls transitions, and spin- and charge-density waves

One-dimensional (1D) solids exhibit a number of striking electronic structures including charge-density wave (CDW) and spin-density wave (SDW). Also, the Peierls theorem states that at zero temperature, a 1D system predicted by simple band theory to be a metal will spontaneously dimerize and open a finite fundamental bandgap, while at higher temperatures, it will assume the equidistant geometry with zero bandgap (a Peierls transition). We computationally study these unique electronic structures and transition in polyyne and all-trans polyacetylene using finite-temperature generalizations of ab initio spin-unrestricted Hartree–Fock (UHF) and spin-restricted coupled-cluster doubles (CCD) theories, extending upon previous work [He et al., J. Chem. Phys. 140, 024702 (2014)] that is based on spin-restricted Hartree–Fock (RHF) and second-order many-body perturbation (MP2) theories. Unlike RHF, UHF can predict SDW as well as CDW and metallic states, and unlike MP2, CCD does not diverge even if the underlying RHF reference wave function is metallic. UHF predicts a gapped SDW state with no dimerization at low temperatures, which gradually becomes metallic as the temperature is raised. CCD, meanwhile, confirms that electron correlation lowers the Peierls transition temperature. Furthermore, we show that the results from all theories for both polymers are subject to a unified interpretation in terms of the UHF solutions to the Hubbard–Peierls model using different values of the electron-electron interaction strength, U/t, in its Hamiltonian. The CCD wave function is shown to encompass the form of the exact solution of the Tomonaga–Luttinger model and is thus expected to describe accurately the electronic structure of Luttinger liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals of Kohn-Sham density functional theory are constructed which interpolate between the extreme limits of the electron-electron interaction strength. The first limit is the non-interacting one, where there is only exchange. The second limit is the strong correlated one, characterized as the minimum of the electron-electron repulsion energy. The exchange-correlation energy in the strong-correlation limit is approximated through a model for the exchange-correlation hole that is referred to as nonlocal-radius model [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using the non-interacting and strong-correlated extremes, various interpolation schemes are presented that yield new approximations to the adiabatic connection and thus to the exchange-correlation energy. Some of them rely on empiricism while others do not. Several of the proposed approximations yield the exact exchange-correlation energy for one-electron systems where local and semi-local approximations often fail badly. Other proposed approximations generalize existing global hybrids by using a fraction of the exchange-correlation energy in the strong-correlation limit to replace an equal fraction of the semi-local approximation to the exchange-correlation energy in the strong-correlation limit. The performance of the proposed approximations is evaluated for molecular atomization energies, total atomic energies, and ionization potentials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Anisotropic electrical and thermal conductivity in Bi{sub 2}AE{sub 2}Co{sub 2}O{sub 8+δ} [AE = Ca, Sr{sub 1−x}Ba{sub x} (x = 0.0, 0.25, 0.5, 0.75, 1.0)] single crystals

Bi{sub 2}AE{sub 2}Co{sub 2}O{sub 8+δ} (AE represents alkaline earth), constructed by stacking of rock-salt Bi{sub 2}AE{sub 2}O{sub 4} and triangle CoO{sub 2} layers alternatively along c-axis, is one of promising thermoelectric oxides. The most impressive feature of Bi{sub 2}AE{sub 2}Co{sub 2}O{sub 8+δ}, as reported previously, is their electrical conductivity mainly lying along CoO{sub 2} plane, adjusting Bi{sub 2}AE{sub 2}O{sub 4} layer simultaneously manipulates both thermal conductivity and electrical conductivity. It in turn optimizes thermoelectric performance of these materials. In this work, we characterize the anisotropic thermal and electrical conductivity along both ab-plane and c-direction of Bi{sub 2}AE{sub 2}Co{sub 2}O{sub 8+δ} (AE = Ca, Sr, Ba, Sr{sub 1−x}Ba{sub x}) single crystals. The results substantiate that isovalence replacement in Bi{sub 2}AE{sub 2}Co{sub 2}O{sub 8+δ} remarkably modifies their electrical property along ab-plane; while their thermal conductivity along ab-plane only has a slightly difference. At the same time, both the electrical conductivity and thermal conductivity along c-axis of these materials also have dramatic changes. Certainly, the electrical resistance along c-axis is too high to be used as thermoelectric applications. These results suggest that adjusting nano-block Bi{sub 2}AE{sub 2}O{sub 4} layer in Bi{sub 2}AE{sub 2}Co{sub 2}O{sub 8+δ} cannot modify the thermal conductivity along high electrical conductivity plane (ab-plane here). The evolution of electrical property is discussed by Anderson localization and electron-electron interaction U. And the modification of thermal conductivity along c-axis is attributed to the microstructure difference. This work sheds more light on the manipulation of the thermal and electrical conductivity in the layered thermoelectric materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Transient thermal and nonthermal electron and phonon relaxation after short-pulsed laser heating of metals

Several dynamic thermal and nonthermal scattering processes affect ultrafast heat transfer in metals after short-pulsed laser heating. Even with decades of measurements of electron-phonon relaxation, the role of thermal vs. nonthermal electron and phonon scattering on overall electron energy transfer to the phonons remains unclear. In this work, we derive an analytical expression for the electron-phonon coupling factor in a metal that includes contributions from equilibrium and nonequilibrium distributions of electrons. While the contribution from the nonthermal electrons to electron-phonon coupling is non-negligible, the increase in the electron relaxation rates with increasing laser fluence measured by thermoreflectance techniques cannot be accounted for by only considering electron-phonon relaxations. We conclude that electron-electron scattering along with electron-phonon scattering have to be considered simultaneously to correctly predict the transient nature of electron relaxation during and after short-pulsed heating of metals at elevated electron temperatures. Furthermore, for high electron temperature perturbations achieved at high absorbed laser fluences, we show good agreement between our model, which accounts for d-band excitations, and previous experimental data. Our model can be extended to other free electron metals with the knowledge of the density of states of electrons in the metals and considering electronic excitations from non-Fermi surface states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Incoherent synchrotron emission of laser-driven plasma edge

When a relativistically intense linearly polarized laser pulse is incident on an overdense plasma, a dense electron layer is formed on the plasma edge which relativistic motion results in high harmonic generation, ion acceleration, and incoherent synchrotron emission of gamma-photons. Here we present a self-consistent analytical model that describes the edge motion and apply it to the problem of incoherent synchrotron emission by ultrarelativistic plasma electrons. The model takes into account both coherent radiation reaction from high harmonics and incoherent radiation reaction in the Landau–Lifshitz form. The analytical results are in agreement with 3D particle-in-cell simulations in a certain parameter region that corresponds to the relativistic electronic spring interaction regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗