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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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Accurate measurement of heteronuclear dipolar couplings by phase-alternating R-symmetry (PARS) sequences in magic angle spinning NMR spectroscopy

We report a Phase-Alternating R-Symmetry (PARS) dipolar recoupling scheme for accurate measurement of heteronuclear {sup 1}H-X (X = {sup 13}C, {sup 15}N, {sup 31}P, etc.) dipolar couplings in MAS NMR experiments. It is an improvement of conventional C- and R-symmetry type DIPSHIFT experiments where, in addition to the dipolar interaction, the {sup 1}H CSA interaction persists and thereby introduces considerable errors in the dipolar measurements. In PARS, phase-shifted RN symmetry pulse blocks applied on the {sup 1}H spins combined with π pulses applied on the X spins at the end of each RN block efficiently suppress the effect from {sup 1}H chemical shift anisotropy, while keeping the {sup 1}H-X dipolar couplings intact. Another advantage over conventional DIPSHIFT experiments, which require the signal to be detected in the form of a reduced-intensity Hahn echo, is that the series of π pulses refocuses the X chemical shift and avoids the necessity of echo formation. PARS permits determination of accurate dipolar couplings in a single experiment; it is suitable for a wide range of MAS conditions including both slow and fast MAS frequencies; and it assures dipolar truncation from the remote protons. The performance of PARS is tested on two model systems, [{sup 15}N]-N-acetyl-valine and [U-{sup 13}C,{sup 15}N]-N-formyl-Met-Leu-Phe tripeptide. The application of PARS for site-resolved measurement of accurate {sup 1}H-{sup 15}N dipolar couplings in the context of 3D experiments is presented on U-{sup 13}C,{sup 15}N-enriched dynein light chain protein LC8.

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

Plasmonic modification of electron-longitudinal-optical phonon coupling in Ag-nanoparticle embedded InGaN/GaN quantum wells

Surface plasmon enhanced GaN and InGaN quantum wells (QWs) show promise for use as room-temperature light emitters. The effectiveness of the plasmon enhancement, however, is limited by the strong electron/hole and longitudinal optical phonon coupling found in the III-V nitrides. The electron-phonon coupling within semiconductor QWs has been modified using silver nanoparticles embedded within the QWs. Direct evidence is provided for this change via confocal Raman spectroscopy of the samples. This evidence is augmented by Angle-dependent photoluminescence experiments which show the alteration of the electron-phonon coupling strength through measurement of the emitted phonon replicas. Together these demonstrate a direct modification of carrier-phonon interactions within the system, opening up the possibility of controlling the coupling strength to produce high-efficiency room-temperature light emitters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Further reduction of efficiency droop effect by adding a lower-index dielectric interlayer in a surface plasmon coupled blue light-emitting diode with surface metal nanoparticles

Further reduction of the efficiency droop effect and further enhancements of internal quantum efficiency (IQE) and output intensity of a surface plasmon coupled, blue-emitting light-emitting diode (LED) by inserting a dielectric interlayer (DI) of a lower refractive index between p-GaN and surface Ag nanoparticles are demonstrated. The insertion of a DI leads to a blue shift of the localized surface plasmon (LSP) resonance spectrum and increases the LSP coupling strength at the quantum well emitting wavelength in the blue range. With SiO{sub 2} as the DI, a thinner DI leads to a stronger LSP coupling effect, when compared with the case of a thicker DI. By using GaZnO, which is a dielectric in the optical range and a good conductor under direct-current operation, as the DI, the LSP coupling results in the highest IQE, highest LED output intensity, and weakest droop effect.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Approaching total absorption at near infrared in a large area monolayer graphene by critical coupling

We demonstrate experimentally close to total absorption in monolayer graphene based on critical coupling with guided resonances in transfer printed photonic crystal Fano resonance filters at near infrared. Measured peak absorptions of 35% and 85% were obtained from cavity coupled monolayer graphene for the structures without and with back reflectors, respectively. These measured values agree very well with the theoretical values predicted with the coupled mode theory based critical coupling design. Such strong light-matter interactions can lead to extremely compact and high performance photonic devices based on large area monolayer graphene and other two–dimensional materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Strong coupling in hybrid plasmon-modulated nanostructured cavities

The understanding of strong coupling between local restricted electromagnetic field of cavity and surface-plasmon (SP) on the metal surface lays the groundwork for many photonic applications. However, much of the fundamental photophysical properties underlying this performance such as how this strong coupling is induced by these two components, namely, the SP modes and cavity modes have remained unknown. Here, we present a study of a hybrid plasmon-modulated coupled system with Rabi splitting energy at 336 meV, and the coupled hybrid states are highly sensitive to the prosperity of SP mode which is induced by morphology of inlaid grating surfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Towards an optical potential for rare-earths through coupled channels

The coupled-channel theory is a natural way of treating nonelastic channels, in particular those arising from collective excitations, defined by nuclear deformations. Proper treatment of such excitations is often essential to the accurate description of reaction experimental data. Previous works have applied different models to specific nuclei with the purpose of determining angular-integrated cross sections. In this work, we present an extensive study of the effects of collective couplings and nuclear deformations on integrated cross sections as well as on angular distributions in a consistent manner for neutron-induced reactions on nuclei in the rare-earth region. This specific subset of the nuclide chart was chosen precisely because of a clear static deformation pattern. We analyze the convergence of the coupled-channel calculations regarding the number of states being explicitly coupled. Inspired by the work done by Dietrich et al., a model for deforming the spherical Koning-Delaroche optical potential as function of quadrupole and hexadecupole deformations is also proposed. We demonstrate that the obtained results of calculations for total, elastic and inelastic cross sections, as well as elastic and inelastic angular distributions correspond to a remarkably good agreement with experimental data for scattering energies above around a few MeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Identification of spin wave modes in yttrium iron garnet strongly coupled to a co-axial cavity

We demonstrate, at room temperature, the strong coupling of the fundamental and non-uniform magnetostatic modes of an yttrium iron garnet ferrimagnetic sphere to the electromagnetic modes of a co-axial cavity. The well-defined field profile within the cavity yields a specific coupling strength for each magnetostatic mode. We experimentally measure the coupling strength for the different magnetostatic modes and, by calculating the expected coupling strengths, we are able to identify the modes themselves.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Analysis of the S{sub 2}←S{sub 0} vibronic spectrum of the ortho-cyanophenol dimer using a multimode vibronic coupling approach

The S{sub 2}←S{sub 0} vibronic spectrum of the ortho-cyanophenol dimer (oCP){sub 2} is analyzed in a joint experimental and theoretical investigation. Vibronic excitation energies up to 750 cm{sup −1} are covered, which extends our previous analysis of the quenching of the excitonic splitting in this and related species [Kopec et al., J. Chem. Phys. 137, 184312 (2012)]. As we demonstrate, this necessitates an extension of the coupling model. Accordingly, we compute the potential energy surfaces of the ortho-cyanophenol dimer (oCP){sub 2} along all relevant normal modes using the approximate second-order coupled cluster method RI-CC2 and extract the corresponding coupling constants using the linear and quadratic vibronic coupling scheme. These serve as the basis to calculate the vibronic spectrum. The theoretical results are found to be in good agreement with the experimental highly resolved resonant two-photon ionization spectrum. This allows to interpret key features of the excitonic and vibronic interactions in terms of nodal patterns of the underlying vibronic wave functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

In this work, we report on the development and implementation of a new scheme for efficient calculation of indirect nuclear spin-spin couplings in the framework of four-component matrix Dirac-Kohn-Sham approach termed matrix Dirac-Kohn-Sham restricted magnetic balance resolution of identity for J and K, which takes advantage of the previous restricted magnetic balance formalism and the density fitting approach for the rapid evaluation of density functional theory exchange-correlation response kernels. The new approach is aimed to speedup the bottleneck in the solution of the coupled perturbed equations: evaluation of the matrix elements of the kernel of the exchange-correlation potential. The performance of the new scheme has been tested on a representative set of indirect nuclear spin-spin couplings. The obtained results have been compared with the corresponding results of the reference method with traditional evaluation of the exchange-correlation kernel, i.e., without employing the fitted electron densities. Overall good agreement between both methods was observed, though the new approach tends to give values by about 4%-5% higher than the reference method. On the average, the solution of the coupled perturbed equations with the new scheme is about 8.5 times faster compared to the reference method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Electron-phonon coupling and thermal conductance at a metal-semiconductor interface: First-principles analysis

The mechanism of heat transfer and the contribution of electron-phonon coupling to thermal conductance of a metal-semiconductor interface remains unclear in the present literature. We report ab initio simulations of a technologically important titanium silicide (metal)–silicon (semiconductor) interface to estimate the Schottky barrier height, and the strength of electron-phonon and phonon-phonon heat transfer across the interface. The electron and phonon dispersion relations of TiSi{sub 2} with C49 structure and the TiSi{sub 2}-Si interface are obtained using first-principles calculations within the density functional theory framework. These are used to estimate electron-phonon linewidths and the associated Eliashberg function that quantifies coupling. We show that the coupling strength of electrons with interfacial phonon modes is of the same order of magnitude as coupling of electrons to phonon modes in the bulk metal, and its contribution to electron-phonon interfacial conductance is comparable to the harmonic phonon-phonon conductance across the interface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Relationship between the discharge mode and the spatial oxygen plasma distribution in a large size ferrite inductively coupled plasmas

The electrical characteristics and the spatial distribution of oxygen plasma according to the number of turns in ferrite inductively coupled plasmas (ferrite ICPs) are investigated. Through a new ICP model, which includes the capacitive coupling and the power loss of the ferrite material with the conventional ICP model, the variation of the oxygen discharge characteristics depending on the number of turns is simply understood by the electrical measurement, such as the antenna voltages and the currents. As the number of the turns increases, the capacitive coupling dominantly affects the spatial plasma distribution. This capacitive coupling results in a center focused density profile along the radial direction. In spite of the same discharge conditions (discharge chamber, neutral gas, and pressure), the spatial plasma distribution over 450 mm has drastic changes by increasing number of the turns. In addition, the effect of the negative species to the density profile is compared with the argon discharge characteristics at the same discharge configuration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Equivalent circuit effects on mode transitions in H{sub 2} inductively coupled plasmas

It is well known experimentally that the circuit matching network plays an important role in the mode transition behavior of inductively coupled plasmas. To date, however, there have been no reports of numerical models being used to study the role of the matching circuit in the transition process. In this paper, a new two-dimensional self-consistent fluid model that couples the components of an equivalent circuit module is developed to investigate the effects of the equivalent circuit on the mode transition characteristics of an inductively coupled, hydrogen plasma. The equivalent circuit consists of a current source, impedance matching network, reactor impedance, and plasma transferred impedance. The nonlinear coupling of the external circuit with the internal plasma is investigated by adjusting the matching capacitance at a fixed input current. The electron density and temperature as well as the electromagnetic fields all change suddenly, and the E to H mode transition occurs abruptly at a certain matching capacitance as the impedance matching of the external circuit is varied. We also analyze the fields and the plasma characteristics during the transition process, especially for the case of the capacitive E mode.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Phase locking of moving magnetic vortices in bridge-coupled nanodisks

In this paper, phase locking dynamics of vortices induced by spin transfer torque in bridge-coupled nanodisks are studied by micromagnetic simulations. In the presence of the bridge coupling, the required time for the phase locking is dramatically reduced, and the phase difference between the two vortices keeps at a nonzero value after the phase locking. Moreover, the phase difference is affected significantly by bridge coupling, Oersted field distribution, nanodisk size, as well as in-plane bias magnetic field. In addition, the coupled gyrotropic frequency of vortices depends linearly on the perpendicular magnetic field. This systematic study of phase locking parameters, especially the phase difference, is important for the applications of vortex-based spin-torque nano-oscillators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctions are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Synchronized states and multistability in a random network of coupled discontinuous maps

The synchronization behavior of coupled chaotic discontinuous maps over a ring network with dynamic random connections is reported in this paper. It is observed that random rewiring stabilizes one of the two strongly unstable fixed points of the local map. Depending on initial conditions, the network synchronizes to different unstable fixed points, which signifies the existence of synchronized multistability in the complex network. Moreover, the length of discontinuity of the local map has an important role in generating windows of different synchronized fixed points. Synchronized fixed point and synchronized periodic orbits are found in the network depending on coupling strength and different parameter values of the local map. We have identified the existence of period subtracting bifurcation with respect to coupling strength in the network. The range of coupling strength for the occurrence of synchronized multistable spatiotemporal fixed points is determined. This range strongly depends upon the dynamic rewiring probability and also on the local map.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Exchange coupling transformations in Cu (II) heterospin complexes of “breathing crystals” under structural phase transitions

Family of “breathing crystals” is the polymer-chain complexes of Cu(hfac){sub 2} with nitroxides. The polymer chains consist of one-, two- or three-spin clusters. The “breathing crystals” experience simultaneous magnetic and Jahn-Teller type structural phase transitions with change of total cluster spin and drastic change of bond lengths (ca. 10-12%). For the first time the intra-cluster magnetic couplings in ”breathing crystals” have been calculated both by band structure methods GGA + U and hybrid DFT (B3LYP and PBE0) for the isolated exchange clusters. The temperature dependence of the magnetic coupling constant was calculated for two polymer-chain compounds of the “breathing crystal” family - C{sub 21}H{sub 19}CuF{sub 12}N{sub 4}O{sub 6} with the chains containing two-spin clusters and C{sub 22}H{sub 21}CuF{sub 12}N{sub 4}O{sub 6} with the chains of alternating three-spin clusters and one-spin sites. It was found that adding a Hubbard-like parameter not only to the copper 3d electrons but also to the oxygen 2p electrons (GGA + U{sub d} + U{sub p} approach) results in an improved description of exchange coupling in the “breathing crystal” compounds. At the same time treatment of the isolated clusters by a large basis hybrid DFT with high computational cost provides a similar quality fit of the experimental magneto-chemical data as that for the GGA + U{sub d} + U{sub p} band structure calculation scheme. Our calculations also showed that in spite of the abrupt transformation of the magnetic coupling constant under the phase transition, the band gap in the “breathing crystals” remains about the same value with temperature decrease.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Mode coupling in terahertz metamaterials using sub-radiative and super-radiative resonators

We theoretically and experimentally explored the electromagnetically induced transparency (EIT) mode-coupling in terahertz (THz) metamaterial resonators, in which a dipole resonator with a super-radiative mode is coupled to an inductance-capacitance resonator with a sub-radiative mode. The interference between these two resonators depends on the relative spacing between them, resulting in a tunable transparency window in the absorption spectrum. Mode coupling was experimentally demonstrated for three spacing dependent EIT metamaterials. Transmittance of the transparency windows could be either enhanced or suppressed, producing different spectral linewidths. These spacing dependent mode-coupling metamaterials provide alternative ways to create THz devices, such as filters, absorbers, modulators, sensors, and slow-light devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Directional multimode coupler for planar magnonics: Side-coupled magnetic stripes

We experimentally demonstrate spin waves coupling in two laterally adjacent magnetic stripes. By the means of Brillouin light scattering spectroscopy, we show that the coupling efficiency depends both on the magnonic waveguides' geometry and the characteristics of spin-wave modes. In particular, the lateral confinement of coupled yttrium-iron-garnet stripes enables the possibility of control over the spin-wave propagation characteristics. Numerical simulations (in time domain and frequency domain) reveal the nature of intermodal coupling between two magnonic stripes. The proposed topology of multimode magnonic coupler can be utilized as a building block for fabrication of integrated parallel functional and logic devices such as the frequency selective directional coupler or tunable splitter, enabling a number of potential applications for planar magnonics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗