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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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Unraveling the origin of black holes from effective spin measurements with LIGO-Virgo

We investigate how to use information on the effective spin parameter of binary black hole mergers from the LIGO-Virgo gravitational wave detections to discriminate the origin of the merging black holes. We calculate the expected probability distribution function for the effective spin parameter for primordial black holes. Using LIGO-Virgo observations, we then calculate odds ratios for different models for the distribution of black holes' spin magnitude and alignment. We evaluate the posterior probability density for a possible mixture of astrophysical and primordial black holes as emerging from current data, and calculate the number of future merger events needed to discriminate different spin and alignment models at a given level of statistical significance.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

TIDAL DISRUPTIONS OF WHITE DWARFS FROM ULTRA-CLOSE ENCOUNTERS WITH INTERMEDIATE-MASS SPINNING BLACK HOLES

We present numerical relativity results of tidal disruptions of white dwarfs from ultra-close encounters with a spinning, intermediate-mass black hole (IMBH). These encounters require a full general relativistic treatment of gravity. We show that the disruption process and prompt accretion of the debris strongly depend on the magnitude and orientation of the black hole (BH) spin. However, the late-time accretion onto the BH follows the same decay, M-dot {proportional_to} t{sup -5/3}, estimated from Newtonian gravity disruption studies. We compute the spectrum of the disk formed from the fallback material using a slim disk model. The disk spectrum peaks in the soft X-rays and sustains Eddington luminosity for 1-3 yr after the disruption. For arbitrary BH spin orientations, the disrupted material is scattered away from the orbital plane by relativistic frame dragging, which often leads to obscuration of the inner fallback disk by the outflowing debris. The disruption events also yield bursts of gravitational radiation with characteristic frequencies of {approx}3.2 Hz and strain amplitudes of {approx}10{sup -18} for galactic IMBHs. The optimistic rate of considered ultra-close disruptions is consistent with no sources found in the ROSAT all-sky survey. Future missions like Wide-Field X-ray Telescope could observe dozens of events.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Spin structure of electron subbands in (110)-grown quantum wells

We present the theory of fine structure of electron states in symmetric and asymmetric zinc-blende-type quantum wells with the (110) crystallographic orientation. By combining the symmetry analysis, sp{sup 3}d{sup 5}s* tight-binding method, and envelope-function approach we obtain quantitative description of in-plane wave vector, well width and applied electric field dependencies of the zero-magnetic-field spin splitting of electron subbands and extract spin-orbit-coupling parameters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Variational study of fermionic and bosonic systems with non-Gaussian states: Theory and applications

We present a new variational method for investigating the ground state and out of equilibrium dynamics of quantum many-body bosonic and fermionic systems. Our approach is based on constructing variational wavefunctions which extend Gaussian states by including generalized canonical transformations between the fields. The key advantage of such states compared to simple Gaussian states is presence of non-factorizable correlations and the possibility of describing states with strong entanglement between particles. In contrast to the commonly used canonical transformations, such as the polaron or Lang–Firsov transformations, we allow parameters of the transformations to be time dependent, which extends their regions of applicability. We derive equations of motion for the parameters characterizing the states both in real and imaginary time using the differential structure of the variational manifold. The ground state can be found by following the imaginary time evolution until it converges to a steady state. Collective excitations in the system can be obtained by linearizing the real-time equations of motion in the vicinity of the imaginary time steady-state solution. Our formalism allows us not only to determine the energy spectrum of quasiparticles and their lifetime, but to obtain the complete spectral functions and to explore far out of equilibrium dynamics such as coherent evolution following a quantum quench. We illustrate and benchmark this framework with several examples: a single polaron in the Holstein and Su–Schrieffer–Heeger models, non-equilibrium dynamics in the spin-boson and Kondo models, the superconducting to charge density wave phase transitions in the Holstein model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Majorana lattices from the quantized Hall limit of a proximitized spin-orbit coupled electron gas

Motivated by recent experiments demonstrating intricate quantum Hall physics on the surface of elemental bismuth, we consider proximity coupling an 𝑠-wave superconductor to a two-dimensional electron gas with strong Rashba spin-orbit interactions in the presence of a strong perpendicular magnetic field. We focus on the high-field limit so that the superconductivity can be treated as a perturbation to the low-lying Landau levels. In the clean case, wherein the superconducting order parameter takes the form of an Abrikosov vortex lattice, we show that a lattice of hybridized Majorana modes emerges near the plateau transition of the lowest Landau level. However, unless magnetic-symmetry-violating perturbations are present, the system always has an even number of chiral Majorana edge modes and thus is strictly speaking Abelian in nature, in agreement with previous work on related setups. Interestingly, however, a weak topological superconducting phase can very naturally be stabilized near the plateau transition for the square vortex lattice. Furthermore, the relevance of our findings to potential near-term experiments on proximitized materials such as bismuth will be discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Small-Angle Neutron Scattering Wave Interference on Ferromagnetic Alloys

The detection conditions and features of direct and scattered neutron wave interference are studied on magnetized Co{sub 67}Fe{sub 31}V{sub 2} alloy slabs. The angular intensity distributions of neutrons passed through a sample are measured for the opposite polarization directions of the initial neutron beam. The sought-for effect that is induced by the magnetic scattering on crystal structure irregularities in specimens manifest itself by different areas of peaks “without neutron spin flip.” The ratio of these areas depends on the thermal treatment mode, sample thickness and strength of the magnetic field applied to the sample. The peaks “with neutron spin flip” are due to the mechanism of neutron wave passage through magnetononcollinear boundaries. The methods for experimental data acquisition and processing are reported as well.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Structural, electronic and optical properties of well-known primary explosive: Mercury fulminate

Mercury Fulminate (MF) is one of the well-known primary explosives since 17th century and it has rendered invaluable service over many years. However, the correct molecular and crystal structures are determined recently after 300 years of its discovery. In the present study, we report pressure dependent structural, elastic, electronic and optical properties of MF. Non-local correction methods have been employed to capture the weak van der Waals interactions in layered and molecular energetic MF. Among the non-local correction methods tested, optB88-vdW method works well for the investigated compound. The obtained equilibrium bulk modulus reveals that MF is softer than the well known primary explosives Silver Fulminate (SF), silver azide and lead azide. MF exhibits anisotropic compressibility (b > a > c) under pressure, consequently the corresponding elastic moduli decrease in the following order: C{sub 22} > C{sub 11} > C{sub 33}. The structural and mechanical properties suggest that MF is more sensitive to detonate along c-axis (similar to RDX) due to high compressibility of Hg⋯O non-bonded interactions along that axis. Electronic structure and optical properties were calculated including spin-orbit (SO) interactions using full potential linearized augmented plane wave method within recently developed Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. The calculated TB-mBJ electronic structures of SF and MF show that these compounds are indirect bandgap insulators. Also, SO coupling is found to be more pronounced for 4d and 5d-states of Ag and Hg atoms of SF and MF, respectively. Partial density of states and electron charge density maps were used to describe the nature of chemical bonding. Ag—C bond is more directional than Hg—C bond which makes SF to be more unstable than MF. The effect of SO coupling on optical properties has also been studied and found to be significant for both (SF and MF) of the compounds.

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

Quantum states and linear response in dc and electromagnetic fields for the charge current and spin polarization of electrons at the Bi/Si interface with the giant spin-orbit coupling

An expansion of the nearly free-electron model constructed by Frantzeskakis, Pons, and Grioni [1] describing quantum states at the Bi/Si(111) interface with the giant spin-orbit coupling is developed and applied for the band structure and spin polarization calculation, as well as for the linear response analysis of the charge current and induced spin caused by a dc field and by electromagnetic radiation. It is found that the large spin-orbit coupling in this system may allow resolving the spin-dependent properties even at room temperature and at a realistic collision rate. The geometry of the atomic lattice combined with spin-orbit coupling leads to an anisotropic response for both the current and spin components related to the orientation of the external field. The in-plane dc electric field produces only the in-plane components of spin in the sample, while both the in-plane and out-of-plane spin components can be excited by normally propagating electromagnetic wave with different polarizations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

π phase shift across stripes in a charge density wave system

Many strongly correlated materials are characterized by deeply intertwined charge and spin order. Besides their high superconducting transition temperatures, one of the central features of these complex patterns in cuprates is a phase shift which occurs across lines of decreased hole density. That is, when doped away from their antiferromagnetic phase, the additional charge is not distributed uniformly, but rather in “stripes.” The sublattices preferentially occupied by up and down spin are reversed across these stripes, a phenomenon referred to as a “π phase shift.” Many of the spin-charge patterns, including the π phase shift, are reproduced by density matrix renormalization group and quantum Monte Carlo calculations of simplified tight binding (repulsive Hubbard) models. In this paper we demonstrate that this sublattice reversal is generic by considering the corresponding phenomenon in the attractive Hubbard Hamiltonian, where a charge density wave phase forms at half filling. Here, we introduce charge stripes via an appropriate local chemical potential; measurements of charge correlation across the resulting lines of lowered density reveal a clear π phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Lattice phase shifts and mixing angles for an arbitrary number of coupled channels

We present a lattice method for determining scattering phase shifts and mixing angles for the case of an arbitrary number of coupled channels. The proposed method combines a spherical wall boundary condition and a channel-mixing auxiliary potential to extract the full-rank S-matrix from the radial wave functions. We consider the scattering problem of two spin-1 bosons interacting with a test potential involving up to four coupled channels. For this benchmark system, the phase shifts and mixing angles are shown to agree on the lattice and in the continuum. Our method should allow to extend previous two-channel nuclear lattice EFT simulations to mixing of more than two partial waves.

Bovermann, Lukas↗
DOE OSTI2023

Flat band separation and robust spin Berry curvature in bilayer kagome metals

Kagome materials have emerged as a setting for emergent electronic phenomena that encompass different aspects of symmetry and topology. It is debated whether the XV 6 Sn 6 kagome family (where X is a rare-earth element), a recently discovered family of bilayer kagome metals, hosts a topologically non-trivial ground state resulting from the opening of spin–orbit coupling gaps. These states would carry a finite spin Berry curvature, and topological surface states. Here we investigate the spin and electronic structure of the XV 6 Sn 6 kagome family. We obtain evidence for a finite spin Berry curvature contribution at the centre of the Brillouin zone, where the nearly flat band detaches from the dispersing Dirac band because of spin–orbit coupling. In addition, the spin Berry curvature is further investigated in the charge density wave regime of ScV 6 Sn 6 and it is found to be robust against the onset of the temperature-driven ordered phase. Utilizing the sensitivity of angle-resolved photoemission spectroscopy to the spin and orbital angular momentum, our work unveils the spin Berry curvature of topological kagome metals and helps to define its spectroscopic fingerprint.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Starting-point-independent quantum Monte Carlo calculations of iron oxide

Quantum Monte Carlo (QMC) methods are useful for studies of strongly correlated materials because they are many body in nature and use the physical Hamiltonian. Typical calculations assume as a starting point a wave function constructed from single-particle orbitals obtained from one-body methods, e.g., density functional theory. However, mean-field-derived wave functions can sometimes lead to systematic QMC biases if the mean-field result poorly describes the true ground state. In this study, we examine the accuracy and flexibility of QMC trial wave functions using variational and fixed-node diffusion QMC estimates of the total spin density and lattice distortion of antiferromagnetic iron oxide (FeO) in the ground state B1 crystal structure. We found that for relatively simple wave functions the predicted lattice distortion was controlled by the choice of single-particle orbitals used to construct the wave function, rather than by subsequent wave function optimization techniques within QMC. By optimizing the orbitals with QMC, we then demonstrate starting-point independence of the trial wave function with respect to the method by which the orbitals were constructed by demonstrating convergence of the energy, spin density, and predicted lattice distortion for two qualitatively different sets of orbitals. The results suggest that orbital optimization is a promising method for accurate many-body calculations of strongly correlated condensed phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Superconducting state of Sr 2 RuO 4 in the presence of longer-range Coulomb interactions

The symmetry of the superconducting condensate in Sr 2 RuO 4 remains controversial after recent experiments overturned the dominant chiral p-wave paradigm.We perform a theoretical study of pairing by spin- and chargefluctuations in Sr 2 RuO 4 , including the effects of spin-orbit coupling, and both local and longer-range Coulomb repulsion. The latter has important consequences for Sr 2 RuO 4 due to the near-degeneracy of symmetry-distinct pairing states in this material. Here we find leading nodal s', d xy , and helical (p) solutions, while both the g- and d x 2 –y 2 -wave channels remain noncompetitive. This suggests nodal time-reversal symmetry broken s' + id xy or s' + ip phases, promoted by longer-range Coulomb repulsion, as the most favorable candidates for Sr 2 RuO 4 . We analyze the properties of these states and show that the s' + id xy solution agrees with the bulk of available experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Lensing signals from spin-2 perturbations

We compute the angular power spectra of the E-type and B-type lensing potentials for gravitational waves from inflation and for tensor perturbations induced by scalar perturbations. We derive the tensor-lensed CMB power spectra for both cases. We also apply our formalism to determine the linear lensing potential for a Bianchi I spacetime with small anisotropy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Excitonic wave-packet evolution in a two-orbital Hubbard model chain: A real-time real-space study

Motivated by experimental developments introducing the concept of spin-orbit separation, we study the real-space real-time evolution of an excitonic wave packet using a two-orbital Hubbard model in a chain. The exciton is created by exciting an electron from a lower-energy half-filled orbital to a higher-energy empty orbital. Here we carry out the real-time dynamics of the resulting excitonic wave packet using the time-dependent density matrix renormalization group. We find clear evidence of charge-spin and spin-orbit separation in real space, by tracking the time evolution of local observables. We show that the velocity of the orbiton can be tuned varying the interorbital interactions. We also present a comparative study of the dynamics of a hole in one-orbital and two-orbital Hubbard models. Moreover, we analyze the dynamics of an exciton with spin-flip excitation, where we observe fractionalized spinons induced by Hund's interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

ILLUMINATING BLACK HOLE BINARY FORMATION CHANNELS WITH SPINS IN ADVANCED LIGO

The recent detections of the binary black hole mergers GW150914 and GW151226 have inaugurated the field of gravitational-wave astronomy. For the two main formation channels that have been proposed for these sources, isolated binary evolution in galactic fields and dynamical formation in dense star clusters, the predicted masses and merger rates overlap significantly, complicating any astrophysical claims that rely on measured masses alone. Here, we examine the distribution of spin–orbit misalignments expected for binaries from the field and from dense star clusters. Under standard assumptions for black hole natal kicks, we find that black hole binaries similar to GW150914 could be formed with significant spin–orbit misalignment only through dynamical processes. In particular, these heavy-black hole binaries can only form with a significant spin–orbit anti -alignment in the dynamical channel. Our results suggest that future detections of merging black hole binaries with measurable spins will allow us to identify the main formation channel for these systems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Experimental investigation of spin-orbit coupling in n-type PbTe quantum wells

The spin-orbit coupling is studied experimentally in two PbTe quantum wells by means of weak antilocalization effect. Using the Hikami-Larkin-Nagaoka model through a computational global optimization procedure, we extracted the spin-orbit and inelastic scattering times and estimated the strength of the zero field spin-splitting energy Δ{sub so}. The values of Δ{sub so} are linearly dependent on the Fermi wave vector (k{sub F}) confirming theoretical predictions of the existence of large spin-orbit coupling in IV-VI quantum wells originated from pure Rashba effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Magnetoelastic Waves in Submicron Yttrium–Iron Garnet Films Manufactured by Means of Ion-Beam Sputtering onto Gadolinium–Gallium Garnet Substrates

A series of equidistant oscillations have been revealed in the transmission spectrum and dispersion law of Damon–Eshbach surface magnetostatic waves (SMSWs) propagating in submicron (200-nm) yttrium–iron garnet (YIG) films manufactured by means of ion-beam sputtering onto gadolinium–gallium garnet (GGG) substrates. These oscillations correspond to the excitation of magnetoelastic waves in the YIG–GGG structure at frequencies of resonant interaction between the surface magnetostatic waves and the elastic shear modes of the wave-guiding YIG–GGG structure. The obtained results show that the studied YIG films are characterized by an efficient magnetoelastic coupling between their spin and elastic subsystems and the matching of acoustic impedances at the YIG–GGG interface, thus providing the possibility to consider the ion-beam sputtering of YIG films onto GGG substrates as a promising technology for the creation of magnonic and straintronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗