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At least 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Large spin Seebeck effects in zigzag-edge silicene nanoribbons

Using the first-principles methods, we investigate the thermospin properties of a two-probe model based on zigzag-edge silicene nanoribbons (ZSiNRs). Compared with the odd-width ZSiNRs, the spin Seebeck coefficient of the even-width ZSiNRs is obviously enhanced at room temperature. This fact is attributed to a nearly perfect symmetry of the linear conductance gap with the different spin index with respect to the Fermi level induced by the different parity of the wave functions. More interestingly, the corresponding charge Seebeck coefficient is near zero. Therefore, when a thermal bias is presented in the even-width ZSiNRs, a nearly pure spin current is achieved. Meanwhile, the spin polarization of the current approaches infinite.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Composite nonlinear structure within the magnetosonic soliton interactions in a spin-1/2 degenerate quantum plasma

We study the basic physical properties of composite nonlinear structure induced by the head-on collision of magnetosonic solitons. Solitary waves are assumed to propagate in a quantum electron-ion magnetoplasma with spin-1/2 degenerate electrons. The main interest of the present work is to investigate the time evolution of the merged composite structure during a specific time interval of the wave interaction process. We consider three cases of colliding-situation, namely, compressive-rarefactive solitons interaction, compressive-compressive solitons interaction, and rarefactive-rarefactive solitons interaction, respectively. Compared with the last two colliding cases, the changing process of the composite structure is more complex for the first situation. Moreover, it is found that they are obviously different for the last two colliding cases.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

ECCENTRIC MERGERS OF BLACK HOLES WITH SPINNING NEUTRON STARS

We study dynamical capture binary black hole–neutron star (BH–NS) mergers focusing on the effects of the neutron star spin. These events may arise in dense stellar regions, such as globular clusters, where the majority of neutron stars are expected to be rapidly rotating. We initialize the BH–NS systems with positions and velocities corresponding to marginally unbound Newtonian orbits, and evolve them using general-relativistic hydrodynamical simulations. We find that even moderate spins can significantly increase the amount of mass in unbound material. In some of the more extreme cases, there can be up to a third of a solar mass in unbound matter. Similarly, large amounts of tidally stripped material can remain bound and eventually accrete onto the BH—as much as a tenth of a solar mass in some cases. These simulations demonstrate that it is important to treat neutron star spin in order to make reliable predictions of the gravitational wave and electromagnetic transient signals accompanying these sources.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Experimental realization of classical Z 2 spin liquids in a programmable quantum device

We build and probe a Z 2 spin liquid in a programmable quantum device, the D-Wave DW-2000Q. Specifically, we observe the classical eight-vertex and six-vertex (spin ice) states and transitions between them. To realize this state of matter, we design a Hamiltonian with combinatorial gauge symmetry using only pairwise-qubit interactions and a transverse field, i.e., interactions which are accessible in this quantum device. The combinatorial gauge symmetry remains exact along the full quantum annealing path, landing the system onto the classical eight-vertex model at the endpoint of the path. The output configurations from the device allow us to directly observe the loop structure of the classical model. Moreover, we deform the Hamiltonian so as to vary the weights of the eight vertices and show that we can selectively attain the classical six-vertex (ice) model, or drive the system into a ferromagnetic state. Additionally, we present studies of the classical phase diagram of the system as a function of the eight-vertex deformations and effective temperature, which we control by varying the relative strengths of the programmable couplings, and we show that the experimental results are consistent with theoretical analysis. Finally, we identify additional capabilities that, if added to these devices, would allow us to realize Z 2 quantum spin liquids on which to build topological qubits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Three-dimensional checkerboard spin structure on a breathing pyrochlore lattice

The standard approach to realize a spin-liquid state is through magnetically frustrated states, relying on ingredients such as the lattice geometry, dimensionality, and magnetic interaction type of the spins. While Heisenberg spins on a pyrochlore lattice with only antiferromagnetic nearest-neighbor interactions are theoretically proven disordered, spins in real systems generally include longer-range interactions. The spatial correlations at longer distances typically stabilize a long-range order rather than enhancing a spin-liquid state. Both states can, however, be destroyed by short-range static correlations introduced by chemical disorder. Here, using disorder-free specimens with a clear long-range antiferromagnetic order, we refine the spin structure of the Heisenberg spinel ZnFe 2 O 4 through neutron magnetic diffraction. The unique wave vector (1, 0, $\frac{1}{2}$) leads to a spin structure that can be viewed as alternatively stacked ferromagnetic and antiferromagnetic tetrahedra in a three-dimensional checkerboard form. Stable coexistence of these opposing types of clusters is enabled by the bipartite breathing pyrochlore crystal structure, leading to a second-order phase transition at 10 K. The diffraction intensity of ZnFe 2 O 4 is an exact complement to the inelastic scattering intensity of several chromate spinel systems which are regarded as model classical spin liquids. Our results challenge this attribution, and suggest instead of the six-spin ring mode, spin excitations in chromate spinels are closely related to the (1, 0, $\frac{1}{2}$) type of spin order and the four-spin ferromagnetic cluster locally at one tetrahedron.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Product fine-structure resolved photodissociation dynamics: The A band of H{sub 2}O

The photodissociation dynamics of H{sub 2}O in its first absorption band is investigated on an accurate potential energy surface based on a large number of high-level ab initio points. Several ro-vibrational states of the parent molecule are considered. Different from most previous theoretical studies, the spin-orbit and Λ-doublet populations of the open-shell OH fragment are reported from full-dimensional wave packet calculations. The populations of the two spin-orbit manifolds are in most cases close to the statistical limit, but the Λ-doublet is dominated by the A{sup ″} component, thanks largely to the fast in-plane dissociation of H{sub 2}O(A{sup ~1}A{sup ′′}). Comparisons with experimental data and a Franck-Condon model are generally very good, although some discrepancies exist.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Mergers of black-hole binaries with aligned spins: Waveform characteristics

We conduct a descriptive analysis of the multipolar structure of gravitational-radiation waveforms from equal-mass aligned-spin mergers, following an approach first presented in the complementary context of nonspinning black holes of varying mass ratio [J. G. Baker et al., Phys. Rev. D 78, 044046 (2008).]. We find that, as with the nonspinning mergers, the dominant waveform mode phases evolve together in lock-step through inspiral and merger, supporting the previous waveform description in terms of an adiabatically rigid rotator driving gravitational-wave emission--an implicit rotating source. We further apply the late-time merger-ringdown model for the rotational frequency introduced in [J. G. Baker et al., Phys. Rev. D 78, 044046 (2008).], along with an improved amplitude model appropriate for the dominant (2, {+-}2) modes. This provides a quantitative description of the merger-ringdown waveforms, and suggests that the major features of these waveforms can be described with reference only to the intrinsic parameters associated with the state of the final black hole formed in the merger. We provide an explicit model for the merger-ringdown radiation, and demonstrate that this model agrees to fitting factors better than 95% with the original numerical waveforms for system masses above {approx}150M{sub {center_dot}}. This model may be directly applicable to gravitational-wave detection of intermediate-mass black-hole mergers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Amplitude analysis of the $D^+$ → $π^-π^+π^+$ decay and measurement of the $π^-π^+$ S-wave amplitude

An amplitude analysis of the $D^+$ → $π^-π^+π^+$ decay is performed with a sample corresponding to 1.5 fb -1 of integrated luminosity of $pp$ collisions at a centre-of-mass energy $\sqrt{s}$ = 8 TeV collected by the LHCb detector in 2012. The sample contains approximately six hundred thousand candidates with a signal purity of 95%. The resonant structure is studied through a fit to the Dalitz plot where the $π^-π^+$ S-wave amplitude is extracted as a function of $π^-π^+$ mass, and spin-1 and spin-2 resonances are included coherently through an isobar model. The S-wave component is found to be dominant, followed by the $ρ(770)^0π^+$ and $f_2(1270)π^+$ components. A small contribution from the $ω$(782) → $π^-π^+$ decay is seen for the first time in the $D^+$ → $π^-π^+π^+$ decay.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Spin eigen-states of Dirac equation for quasi-two-dimensional electrons

Dirac equation for electrons in a potential created by quantum well is solved and the three sets of the eigen-functions are obtained. In each set the wavefunction is at the same time the eigen-function of one of the three spin operators, which do not commute with each other, but do commute with the Dirac Hamiltonian. This means that the eigen-functions of Dirac equation describe three independent spin eigen-states. The energy spectrum of electrons confined by the rectangular quantum well is calculated for each of these spin states at the values of energies relevant for solid state physics. It is shown that the standard Rashba spin splitting takes place in one of such states only. In another one, 2D electron subbands remain spin degenerate, and for the third one the spin splitting is anisotropic for different directions of 2D wave vector.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF 2 , FeF 2 ···Ethane, and FeF 2 ···Ethylene

Spin-state energetics are important for understanding properties that involve more than one spin state, for example, catalysis occurring on two or more potential energy surfaces corresponding to different electronic spins. Very often, multiple-spin processes involve transition-metal compounds, and therefore, it is important to understand the electronic structure and energetics of such compounds in different spin states. In this work, we benchmark relative spin-state energies of FeF 2 with respect to the quintet ground spin state using both singleconfigurational and multi-configurational methods, and we examine how they are affected by the binding of ethane and ethylene to the iron center. We also benchmark the binding energies of the complexes. The single-configurational methods used in this work are the Hartree–Fock method, 32 exchange–correlation functionals, and the CCSD(T) coupled-cluster method in both restricted and unrestricted formalisms. The multi-configurational methods that have been used are CASSCF, CASPT2, CASPT3, MRCI, MRCI+Q, and MR-ACPF. The spin-state splitting energies depend on the functional chosen and of the 32 exchange-correlation functionals investigated here we find that for the septet and spin-projected triplet states of FeF 2 , the M06 functional is the best when compared to our best estimates from multi-reference calculations. If all the nine excitation energies are considered, where there are three excited spin states (singlet, triplet, and septet) for each of the three systems (FeF 2 , FeF 2 ···ethane, and FeF 2 ···ethylene), the three best performing functionals are HLE16, SOGGA11-X, and M06-2X. We find that the binding of ethane perturbs the relative spin-state energy of FeF 2 by only a small amount, but the stronger binding of ethylene has a larger effect. For the spin-state splitting energies of FeF 2 using single-reference CCSD(T), we found the predicted results depend very strongly on precisely how the calculations are done, in particular, on the spin-restricted or spin-unrestricted character of the SCF reference state, which can differ even by around 50 kcal/mol for the SCF reference state and the subsequent CCSD(T) calculations. Furthermore, on analyzing the wave functions of both the spinrestricted or spin-unrestricted formalisms, we find that the lowest-energy singlet and triplet states of the complexes, just like FeF 2 in isolation, can have more unpaired electrons than they are usually assumed to have, i.e. they can be hyper open-shell electronic configurations, and that this can significantly lower the energy.

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

Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation

We elaborate on the theory for the variational solution of the Schroedinger equation of small atomic and molecular systems without relying on the Born-Oppenheimer paradigm. The all-particle Schroedinger equation is solved in a numerical procedure using the variational principle, Cartesian coordinates, parameterized explicitly correlated Gaussian functions with polynomial prefactors, and the global vector representation. As a result, non-relativistic energy levels and wave functions of few-particle systems can be obtained for various angular momentum, parity, and spin quantum numbers. A stochastic variational optimization of the basis function parameters facilitates the calculation of accurate energies and wave functions for the ground and some excited rotational-(vibrational-)electronic states of H{sub 2}{sup +} and H{sub 2}, three bound states of the positronium molecule, Ps{sub 2}, and the ground and two excited states of the {sup 7}Li atom.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1995

Hydrodynamics of coalescing binary neutron stars: Ellipsoidal treatment

We employ an approximate treatment of dissipative hydrodynamics in three dimensions to study the coalescence of binary neutron stars driven by the emission of gravitational waves. The stars are modeled as compressible ellipsoids obeying a polytropic equation of state; all internal fluid velocities are assumed to be linear functions of the coordinates. The hydrodynamics equations then reduce to a set of coupled ordinary differential equations for the evolution of the principal axes of the ellipsoids, the internal velocity parameters, and the binary orbital parameters. Gravitational radiation reaction and viscous dissipation are both incorporated. We set up exact initial binary equilibrium configurations and follow the transition from the quasi-static, secular decay of the orbit at large separation to the rapid dynamical evolution of the configurations just prior to contact. A hydrodynamical instability resulting from tidal interactions significantly accelerates the coalescence at small separation, leading to appreciable radial infall velocity and tidal lag angles near contact. This behavior is reflected in the gravitational waveforms and may be observable by gravitational wave detectors under construction. In cases where the neutron stars have spins which are not aligned with the orbital angular momentum, the spin-induced quadrupole moment can lead to precession of the orbital plane and therefore modulation of the gravitational wave amplitude even at large orbital radius. However, the amplitude of the modulation is small for typical neutron star binaries with spins much smaller than the orbital angular momentum.

Lai, Dong↗
DOE OSTI2024

Stroboscopic x-ray diffraction microscopy of dynamic strain in diamond thin-film bulk acoustic resonators for quantum control of nitrogen-vacancy centers

Bulk-mode acoustic waves in a crystalline material exert lattice strain through the thickness of the sample, which couples to the spin Hamiltonian of defect-based qubits such as the nitrogen-vacancy (N-V) center defect in diamond. This mechanism has previously been harnessed for unconventional quantum spin control, spin decoherence protection, and quantum sensing. Bulk-mode acoustic wave devices are also important in the microelectronics industry as microwave filters. A key challenge in both applications is a lack of appropriate operando microscopy tools for quantifying and visualizing gigahertz-frequency dynamic strain. Here, in this work, we directly image acoustic strain within N-V center-coupled diamond thin-film bulk acoustic wave resonators using stroboscopic scanning hard x-ray diffraction microscopy at the Advanced Photon Source. The far-field scattering patterns of the nanofocused x-ray diffraction encode strain information entirely through the illuminated thickness of the resonator. These patterns have a real-space spatial variation that is consistent with the bulk strain’s expected modal distribution and a momentum-space angular variation from which the strain amplitude can be quantitatively deduced. We also perform optical measurements of strain-driven Rabi precession of of the N-V center spin ensemble, providing an additional quantitative measurement of the strain amplitude. As a result, we directly measure one of the six N-V spin-stress coupling parameters, 𝑏 =2.73⁢(2) MHz/GPa, by correlating these measurements at the same spatial position and applied microwave power. Our results demonstrate a unique technique for directly imaging ac lattice strain in micromechanical structures and provide a direct measurement of a fundamental constant for the N-V center defect spin Hamiltonian.

acoustic techniques↗
DOE OSTI2022

Intrinsic and doping-enhanced superconductivity in monolayer 1 H − TaS 2 : Critical role of charge ordering and spin-orbit coupling

The interplay of superconductivity with charge density wave (CDW) in metallic transition-metal dichalcogenides has been widely debated, and viable strategies manipulating these quantum states in the two-dimensional (2D) limit remain unclear. Using the ab initio anisotropic Migdal-Eliashberg theory, we successfully explain the superconductivity observed in monolayer 1H-TaS 2 by simultaneously determining its precise CDW structure and treating the marked modification of electron-phonon interaction and critical temperature T c by spin-orbit coupling effects. With this paradigm, we further show that electron doping weakens the CDW order leading to increased T c up to 11 K, along with a single-gap to two-gap superconductivity transition due to the suppression of the CDW gap. By contrast, a low hole doping barely affects the CDW but still yields a significantly enhanced superconducting order, implying their good coexistence. Combined with the synergistic behavior of CDW and superconductivity, which cooperate upon TaS 2 thickness reduction causing an unusual rise of T c , our results unravel diversified interactions between the two collective orders in ultrathin TaS 2 , being competition, coexistence or cooperation depending on external stimuli, which provide key clues for controlling correlated states in devices based on 2D CDW superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A two-parameter continuation method for computing numerical solutions of spin-1 Bose–Einstein condensates

We describe a novel two-parameter continuation method combined with a spectral-collocation method (SCM) for computing the ground state and excited-state solutions of spin-1 Bose–Einstein condensates (BEC), where the second kind Chebyshev polynomials are used as the basis functions for the trial function space. To compute the ground state solution of spin-1 BEC, we implement the single parameter continuation algorithm with the chemical potential μ as the continuation parameter, and trace the first solution branch of the Gross–Pitaevskii equations (GPEs). When the curve-tracing is close enough to the target point, where the normalization condition of the wave function is going to be satisfied, we add the magnetic potential λ as the second continuation parameter with the magnetization M as the additional constraint condition. Then we implement the two-parameter continuation algorithm until the target point is reached, and the ground state solution of the GPEs is obtained. The excited state solutions of the GPEs can be treated in a similar way. Some numerical experiments on {sup 23}Na and {sup 87}Rb are reported. The numerical results on the spin-1 BEC are the same as those reported in [10]. Further numerical experiments on excited-state solutions of spin-1 BEC suffice to show the robustness and efficiency of the proposed two-parameter continuation algorithm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

A first principles study of half-metallic ferromagnetism in In{sub 1-x}Ti{sub x}P (x = 0.06) diluted magnetic semiconductor

A first principles approach has been used to calculate the electronic and magnetic properties of In{sub 1-x}Ti{sub x}P (x = 0.06) diluted magnetic semiconductor (DMS) compound. The calculations have been carried out using the highly precise all electron full potential Linear Augmented Plane Wave (FPLAPW) method within generalized gradient approximation (GGA) as exchange-correlation (XC) potentials. The estimated results show that the Ti-doping generate robust half metallic ferromagnetism with the 100% spin polarization at Fermi level (E{sub F}) in InP. Due to this peculiar property, the resultant compound behaves as true half-metallic ferromagnet which is best suited for spintronic applications. The total magnetic moments of this compound are mainly due to Ti-d states present at E{sub F} with almost negligible contribution from other atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Using spin alignment of inelastically excited nuclei in fast beams to assign spins: The spectroscopy of 13 O as a test case

Excited states in O 13 were investigated using inelastic scattering of an E / A = 69.5 MeV O 13 beam off of a Be 9 target. The excited states were identified in the invariant-mass spectra of the decay products. Both single-proton and sequential two-proton decays of the excited states were examined. Furthermore, for a number of the excited states, the protons were emitted with strong anisotropy where emissions transverse to the beam axis are favored. The measured proton-decay angular distributions were compared to predictions from distorted-wave Born-approximation calculations of the spin alignment which was shown to be largely independent of the excitation mechanism. The deduced O 13 level scheme is compared to ab initio no-core shell model with continuum predictions. The lowest-energy excited states decay isotropically consistent with predictions of strong proton 1 s 1 / 2 structure. Above these states in the level scheme, we observed a number of higher-spin states not predicted within the model. Possibly these are associated with rotational bands built on deformed cluster configurations predicted by antisymmetrized molecular dynamics calculations. The spin alignment mechanism is shown to be useful for making spin assignments and may have widespread use.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗