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Results for “L-S COUPLING”

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 19 records
All sourcesNASA NTRSDOE OSTI
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

Full counting statistics of transport electrons through a two-level quantum dot with spin–orbit coupling

We study the full counting statistics of transport electrons through a semiconductor two-level quantum dot with Rashba spin–orbit (SO) coupling, which acts as a nonabelian gauge field and thus induces the electron transition between two levels along with the spin flip. By means of the quantum master equation approach, shot noise and skewness are obtained at finite temperature with two-body Coulomb interaction. We particularly demonstrate the crucial effect of SO coupling on the super-Poissonian fluctuation of transport electrons, in terms of which the SO coupling can be probed by the zero-frequency cumulants. While the charge currents are not sensitive to the SO coupling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Persistent semi-metal-like nature of epitaxial perovskite CaIrO{sub 3} thin films

Strong spin-orbit coupled 5d transition metal based ABO{sub 3} oxides, especially iridates, allow tuning parameters in the phase diagram and may demonstrate important functionalities, for example, by means of strain effects and symmetry-breaking, because of the interplay between the Coulomb interactions and strong spin-orbit coupling. Here, we have epitaxially stabilized high quality thin films of perovskite (Pv) CaIrO{sub 3}. Film on the best lattice-matched substrate shows semi-metal-like characteristics. Intriguingly, imposing tensile or compressive strain on the film by altering the underlying lattice-mismatched substrates still maintains semi-metallicity with minute modification of the effective correlation as tensile (compressive) strain results in tiny increases (decreases) of the electronic bandwidth. In addition, magnetoresistance remains positive with a quadratic field dependence. This persistent semi-metal-like nature of Pv-CaIrO{sub 3} thin films with minute changes in the effective correlation by strain may provide new wisdom into strong spin-orbit coupled 5d based oxide physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Temperature dependence of inverse Rashba-Edelstein effect at metallic interface

We report temperature evolution of spin-charge conversion through the inverse Rashba-Edelstein effect (IREE) in a metallic heterostructure. The IREE was induced in a Ag/Bi junction by spin pumping, dynamical spin injection from a ferromagnetic metal; nonequilibrium spin accumulation created in the Ag/Bi junction is converted into a charge current at the interface. By measuring the charge current arising from the IREE at different temperatures, we found that the spin-charge conversion efficiency is almost independent of temperature. This method offers a versatile route for probing the spin-orbit coupling at metallic interfaces under various conditions, promising further development of spin-orbit physics and spin-based technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Strongly enhanced spin current in topological insulator/ferromagnetic metal heterostructures by spin pumping

Spin pumping effect in Bi{sub 2}Se{sub 3}/Fe{sub 3}Si and Fe/Bi{sub 2}Te{sub 3} heterostructures was studied. High quality films of Bi{sub 2}Se{sub 3}(001) on ferromagnetic Fe{sub 3}Si(111) layer and Fe(111) films on Bi{sub 2}Te{sub 3}(001) layer were grown epitaxially by molecular beam epitaxy. Using a microwave cavity source, large voltages due to the Inverse Spin Hall Effect (V{sub ISHE}) were detected in Bi{sub 2}Se{sub 3}(001)/Fe{sub 3}Si(111) bi-layer at room temperature. V{sub ISHE} of up to 63.4 ± 4.0 μV at 100 mW microwave power (P{sub MW}) was observed. In addition, Fe(111)/Bi{sub 2}Te{sub 3}(001) bi-layer also showed a large V{sub ISHE} of 3.0 ± 0.1 μV at P{sub MW} of 25 mW. V{sub ISHE} of both structures showed microwave linear power dependence in accordance with the theoretical model of spin pumping. The spin Hall angle was calculated to be 0.0053 ± 0.002 in Bi{sub 2}Se{sub 3} and was estimated to be 0.0068 ± 0.003 in Bi{sub 2}Te{sub 3}. The charge current density (J{sub c}) of Bi{sub 2}Se{sub 3}/Fe{sub 3}Si and Fe/Bi{sub 2}Te{sub 3} structures are comparable and are about 2–5 times higher than the Fe{sub 3}Si/normal metal and Fe{sub 3}Si/GaAs results. The significant enhancement of spin current in topological insulator/ferromagnetic metal (TI/FM) and FM/TI bilayers is attributed to strong spin-orbit coupling inherent of TIs and demonstrates the high potential of exploiting TI-based structures for spintronic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

The Renner-Teller effect in HCCCl{sup +}(X{sup ~2}Π) studied by zero-kinetic energy photoelectron spectroscopy and ab initio calculations

The spin-vibronic energy levels of the chloroacetylene cation up to 4000 cm{sup −1} above the ground state have been measured using the one-photon zero-kinetic energy photoelectron spectroscopic method. The spin-vibronic energy levels have also been calculated using a diabatic model, in which the potential energy surfaces are expressed by expansions of internal coordinates, and the Hamiltonian matrix equation is solved using a variational method with harmonic basis functions. The calculated spin-vibronic energy levels are in good agreement with the experimental data. The Renner-Teller (RT) parameters describing the vibronic coupling for the H—C≡C bending mode (ε{sub 4}), Cl—C≡C bending mode (ε{sub 5}), the cross-mode vibronic coupling (ε{sub 45}) of the two bending vibrations, and their vibrational frequencies (ω{sub 4} and ω{sub 5}) have also been determined using an effective Hamiltonian matrix treatment. In comparison with the spin-orbit interaction, the RT effect in the H—C≡C bending (ε{sub 4}) mode is strong, while the RT effect in the Cl—C≡C bending mode is weak. There is a strong cross-mode vibronic coupling of the two bending vibrations, which may be due to a vibronic resonance between the two bending vibrations. The spin-orbit energy splitting of the ground state has been determined for the first time and is found to be 209 ± 2 cm{sup −1}.

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

Nature of superconductor-insulator transition at LaAlO{sub 3}/SrTiO{sub 3} interface

The two-dimensional electron liquid, at the interface between two band insulators LaAlO{sub 3} and SrTiO{sub 3}, exhibits novel, unconventional superconductivity below 200 mK. One of the remarkable properties of the two-dimensional superconductor is its fantastic tunability by external parameters such as gate-voltage or magnetic field. We study the superconductor to insulator transition induced by gate-voltage by employing a self-consistent, mean-field Bogoliubov-de Gennes treatment based on an effective model. We show that the non-monotonic behaviour of the superconductivity with respect to gate-voltage is intrinsically due to the Rashba spin-orbit coupling. With increasing gate-voltage both the electron concentration and Rashba spin-orbit splitting increases. Elevated electron filling boosts superconductivity whereas enhanced spin-orbit splitting annihilates electron-pairing. The non-monotonicity is a result of this competition. The device application of the superconductor-insulator transition in this interface is discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Gilbert damping of ferromagnetic metals incorporating inhomogeneous spin dynamics

The effects of inhomogeneous spin dynamics on magnetic damping in ferromagnetic metals are studied. On the basis of linear response theory, we derive the microscopic expression for the Gilbert damping term in a two-dimensional electron gas interacting with the magnetization via exchange coupling in the presence of Rashba spin-orbit coupling (SOC). In the spin wave propagating with the wave vector, q, the behavior of q-dependent damping can be explained in terms of both inter- and intra-band spin excitations. The spatially dependent damping torques originating from Rashba SOC that cancel out in a uniform precession system distort the circular orbit of a magnetization-precession trajectory in the presence of inhomogeneous spin dynamics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Quantum anomalous Hall effect in topological insulator memory

We theoretically investigate the quantum anomalous Hall effect (QAHE) in a magnetically coupled three-dimensional-topological insulator (3D-TI) system. We apply the generalized spin-orbit coupling Hamiltonian to obtain the Hall conductivity σ{sup xy} of the system. The underlying topology of the QAHE phenomenon is then analyzed to show the quantization of σ{sup xy} and its relation to the Berry phase of the system. Finally, we analyze the feasibility of utilizing σ{sup xy} as a memory read-out in a 3D-TI based memory at finite temperatures, with comparison to known magnetically doped 3D-TIs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Spin power and efficiency in an Aharnov-Bohm ring with an embedded magnetic impurity quantum dot

Spin thermoelectric effects in an Aharnov-Bohm ring with a magnetic impurity quantum dot (QD) are theoretically investigated by using the nonequilibrium Green's function method. It is found that due to the exchange coupling between the impurity and the electrons in QD, spin output power, and efficiency can be significant and be further modulated by the gate voltage. The spin thermoelectric effect can be modulated effectively by adjusting the Rashba spin-orbit interaction (RSOI) and the magnetic flux. The spin power and efficiency show zigzag oscillations, and thus spin thermoelectric effect can be switched by adjusting the magnetic flux phase factor and RSOI ones. In addition, the spin efficiency can be significantly enhanced by the coexistence of the RSOI and the magnetic flux, and the maximal value of normalized spin efficiency η{sub max}/η{sub C} = 0.35 is obtained. Our results show that such a QD ring device may be used as a manipulative spin thermoelectric generator.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Continuum model for chiral induced spin selectivity in helical molecules

A minimal model is exactly solved for electron spin transport on a helix. Electron transport is assumed to be supported by well oriented p{sub z} type orbitals on base molecules forming a staircase of definite chirality. In a tight binding interpretation, the spin-orbit coupling (SOC) opens up an effective π{sub z} − π{sub z} coupling via interbase p{sub x,y} − p{sub z} hopping, introducing spin coupled transport. The resulting continuum model spectrum shows two Kramers doublet transport channels with a gap proportional to the SOC. Each doubly degenerate channel satisfies time reversal symmetry; nevertheless, a bias chooses a transport direction and thus selects for spin orientation. The model predicts (i) which spin orientation is selected depending on chirality and bias, (ii) changes in spin preference as a function of input Fermi level and (iii) back-scattering suppression protected by the SO gap. We compute the spin current with a definite helicity and find it to be proportional to the torsion of the chiral structure and the non-adiabatic Aharonov-Anandan phase. To describe room temperature transport, we assume that the total transmission is the result of a product of coherent steps.

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

Interface-induced heavy-hole/light-hole splitting of acceptors in silicon

The energy spectrum of spin-orbit coupled states of individual sub-surface boron acceptor dopants in silicon have been investigated using scanning tunneling spectroscopy at cryogenic temperatures. The spatially resolved tunnel spectra show two resonances, which we ascribe to the heavy- and light-hole Kramers doublets. This type of broken degeneracy has recently been argued to be advantageous for the lifetime of acceptor-based qubits [R. Ruskov and C. Tahan, Phys. Rev. B 88, 064308 (2013)]. The depth dependent energy splitting between the heavy- and light-hole Kramers doublets is consistent with tight binding calculations, and is in excess of 1 meV for all acceptors within the experimentally accessible depth range (<2 nm from the surface). These results will aid the development of tunable acceptor-based qubits in silicon with long coherence times and the possibility for electrical manipulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Correlation consistent basis sets for actinides. I. The Th and U atoms

New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Sets for valence electron correlation (5f6s6p6d), cc − pV nZ − PP and cc − pV nZ − DK3, as well as outer-core correlation (valence + 5s5p5d), cc − pwCV nZ − PP and cc − pwCV nZ − DK3, are reported (n = D, T, Q). The -PP sets are constructed in conjunction with small-core, 60-electron PPs, while the -DK3 sets utilized the 3rd-order Douglas-Kroll-Hess scalar relativistic Hamiltonian. Both series of basis sets show systematic convergence towards the complete basis set limit, both at the Hartree-Fock and correlated levels of theory, making them amenable to standard basis set extrapolation techniques. To assess the utility of the new basis sets, extensive coupled cluster composite thermochemistry calculations of ThF{sub n} (n = 2 − 4), ThO{sub 2}, and UF{sub n} (n = 4 − 6) have been carried out. After accurately accounting for valence and outer-core correlation, spin-orbit coupling, and even Lamb shift effects, the final 298 K atomization enthalpies of ThF{sub 4}, ThF{sub 3}, ThF{sub 2}, and ThO{sub 2} are all within their experimental uncertainties. Bond dissociation energies of ThF{sub 4} and ThF{sub 3}, as well as UF{sub 6} and UF{sub 5}, were similarly accurate. The derived enthalpies of formation for these species also showed a very satisfactory agreement with experiment, demonstrating that the new basis sets allow for the use of accurate composite schemes just as in molecular systems composed only of lighter atoms. The differences between the PP and DK3 approaches were found to increase with the change in formal oxidation state on the actinide atom, approaching 5-6 kcal/mol for the atomization enthalpies of ThF{sub 4} and ThO{sub 2}. The DKH3 atomization energy of ThO{sub 2} was calculated to be smaller than the DKH2 value by ∼1 kcal/mol.

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

Fully relativistic complete active space self-consistent field for large molecules: Quasi-second-order minimax optimization

We develop an efficient algorithm for four-component complete active space self-consistent field (CASSCF) methods on the basis of the Dirac equation that takes into account spin–orbit and other relativistic effects self-consistently. Orbitals are optimized using a trust-region quasi-Newton method with Hessian updates so that energies are minimized with respect to rotations among electronic orbitals and maximized with respect to rotations between electronic and positronic orbitals. Utilizing density fitting and parallel computation, we demonstrate that Dirac–Coulomb CASSCF calculations can be routinely performed on systems with 100 atoms and a few heavy-elements. The convergence behavior and wall times for octachloridodirhenate(III) and a tungsten methylidene complex are presented. In addition, the excitation energies of octachloridodirhenate(III) are reported using a state-averaged variant.

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

Real-space presentation of the magnetic anisotropy of metallic ferromagnets

A real-space representation of the uniaxial magnetic anisotropy (MA) of metallic ferromagnets is formulated using the full-orbital tight-binding model. By adopting a second-order perturbation for the spin-orbit interaction, numerical calculations of the uniaxial MA are performed for the L1{sub 0} FePt and Y{sub 2}Fe{sub 14}B compounds to evaluate the validity and applicability of the present method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Orbital selective spin-texture in a topological insulator

Three-dimensional topological insulators support a metallic non-trivial surface state with unique spin texture, where spin and momentum are locked perpendicular to each other. In this work, we investigate the orbital selective spin-texture associated with the topological surface states in Sb2Te{sub 3}, using the first principles calculations. Sb2Te{sub 3} is a strong topological insulator with a p-p type bulk band inversion at the Γ-point and supports a single topological metallic surface state with upper (lower) Dirac-cone has left (right) handed spin-texture. Here, we show that the topological surface state has an additional locking between the spin and orbitals, leading to an orbital selective spin-texture. The out-of-plane orbitals (p{sub z} orbitals) have an isotropic orbital texture for both the Dirac cones with an associated left and right handed spin-texture for the upper and lower Dirac cones, respectively. In contrast, the in-planar orbital texture (p{sub x} and p{sub y} projections) is tangential for the upper Dirac-cone and is radial for the lower Dirac-cone surface state. The dominant in-planar orbital texture in both the Dirac cones lead to a right handed orbital-selective spin-texture.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

High efficiency of the spin-orbit torques induced domain wall motion in asymmetric interfacial multilayered Tb/Co wires

We investigated current-induced DW motion in asymmetric interfacial multilayered Tb/Co wires for various thicknesses of magnetic and Pt-capping layers. It is found that the driving mechanism for the DW motion changes from interfacial to bulk effects at much thick magnetic layer (up to 19.8 nm). In thin wires, linearly depinning field dependence of critical current density and in-plane field dependence of DW velocity suggest that the extrinsic pinning governs field-induced DW motion and injecting current can be regarded as an effective field. It is expected that the high efficiency of spin-orbit torques in thick magnetic multilayers would have important implication for future spintronic devices based on in-plane current induced-DW motion or switching.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Underlying theory of a model for the Renner–Teller effect in tetra-atomic molecules: X{sup 2}Π{sub u} electronic state of C{sub 2}H{sub 2}{sup +}

In the present study, we prove the plausibility of a simple model for the Renner–Teller effect in tetra-atomic molecules with linear equilibrium geometry by ab initio calculations of the electronic energy surfaces and non-adiabatic matrix elements for the X{sup 2}Π{sub u} state of C{sub 2}H{sub 2}{sup +}. This phenomenon is considered as a combination of the usual Renner–Teller effect, appearing in triatomic species, and a kind of the Jahn–Teller effect, similar to the original one arising in highly symmetric molecules. Only four parameters (plus the spin–orbit constant, if the spin effects are taken into account), which can be extracted from ab initio calculations carried out at five appropriate (planar) molecular geometries, are sufficient for building up the Hamiltonian matrix whose diagonalization results in the complete low-energy (bending) vibronic spectrum. The main result of the present study is the proof that the diabatization scheme, hidden beneath the apparent simplicity of the model, can safely be carried out, at small-amplitude bending vibrations, without cumbersome computation of non-adiabatic matrix elements at large number of molecular geometries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗