Search NASA⌕ Search

SEARCH · Search NASA

Results for “Spin density waves”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets

Natural orbitals are often used to achieve a more compact representation of correlated wave-functions. Using natural orbitals computed as eigenstates of the virtual–virtual block of the state density matrix instead of the canonical Hartree–Fock orbitals results in smaller errors when the same fraction of virtual space is frozen. This strategy, termed frozen natural orbital (FNO) approach, is effective in reducing the cost of regular coupled-cluster (CC) calculations and some multistate methods, such as EOM-IP-CC (equation-of-motion CC for ionization potentials). This contribution extends the FNO approach to the EOM-SF-CC ansatz (EOM-CC with spin-flip). In contrast to EOM-IP-CCSD, EOM-SF-CCSD relies on high-spin open-shell references. Using FNOs computed for an open-shell reference leads to an erratic behavior of the EOM-SF-CC energies and properties due to an inconsistent truncation of the α and β orbital spaces. A general solution to problems arising in the EOM-CC calculations utilizing open-shell references, termed OSFNO (open-shell FNO), is proposed. Furthermore, by means of singular value decomposition (SVD) of the overlap matrix of the α and β orbitals, the OSFNO algorithm identifies the corresponding orbitals and determines virtual orbitals corresponding to the singly occupied space. This is followed by SVD of the singlet part of the state density matrix in the remaining virtual orbital subspace. The so-computed FNOs preserve the spin purity of the open-shell orbital subspace to the extent allowed by the original reference, thus facilitating a safe truncation of the virtual space. The performance of OSFNO is benchmarked for selected diradicals and triradicals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Multigap electron-phonon superconductivity in the quasi-one-dimensional pnictide K 2 Mo 3 As 3

In this work, we show, using density functional calculations, that quasi-one-dimensional K 2 Mo 3 As 3 , which is closely related to K 2 Cr 3 As 3 and has very similar superconducting properties, is not close to magnetism and has conventional s wave electron-phonon superconductivity. This superconductivity is of multigap character due to different coupling on different Fermi surface sheets. This is discussed in relation to the properties of this family of quasi-one-dimensional pnictide superconductors. The results show that this family of superconductors provides a unique opportunity for studying the interplay of spin fluctuations and electron-phonon superconductivity in transition metal pnictides, and offer a path for sorting out the different proposed superconducting scenarios in this fascinating family of pnictide superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2012

Search for Gravitational Waves from Intermediate Mass Binary Black Holes

We present the results of a weakly modeled burst search for gravitational waves from mergers of non-spinning intermediate mass black holes (IMBH) in the total mass range 100-450 solar Mass and with the component mass ratios between 1:1 and 4:1. The search was conducted on data collected by the LIGO and Virgo detectors between November of 2005 and October of 2007. No plausible signals were observed by the search which constrains the astrophysical rates of the IMBH mergers as a function of the component masses. In the most efficiently detected bin centered on 88 + 88 solar Mass , for non-spinning sources, the rate density upper limit is 0.13 per Mpc(exp 3) per Myr at the 90% confidence level.

Blackburn, L.↗
DOE OSTI2023

Enhancement of superconductivity at a quantum critical point in (Ca x Sr 1- x ) 3 Rh 4 Sn 13

We report microscopic studies by muon spin spectroscopy of the superconducting properties as a function of chemical and hydrostatic pressure in the cubic ternary intermetallic (Ca x Sr 1-x ) 3 Rh 4 Sn 13 compounds. We find evidence of a quantum critical point at a critical pressure pc in the superconducting phase, where the superfluid density increases by a factor of two and the superconducting pairing strength displays a pronounced maximum. The enhancement of superconductivity is related to the structural phase transition at p c , which is accompanied by profound changes of the Fermi surface associated to the suppression of a charge density wave (CDW). The quantum critical point separates a superconducting phase coexisting with CDW from a pure superconducting phase, while in both phases superconductivity has a strong-coupling phonon-mediated BCS-like s-wave character. Together with the related isoelectronic compound (Ca x Sr 1-x ) 3 Ir 4 Sn 13 , this system shows that conventional BCS superconductors in the presence of competing orders may display behaviour and characteristics of unconventional superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Magnetization dynamics fingerprints of an excitonic condensate t 2 g 4 magnet

The competition between spin-orbit coupling (SOC) λ and electron-electron interaction U leads to a plethora of novel states of matter, extensively studied in the context of t 2 g 4 and t 2 g 5 materials, such as ruthenates and iridates. Excitonic magnets—the antiferromagnetic state of bounded electron-hole pairs-are prominent examples of phenomena driven by those competing energy scales. Interestingly, recent theoretical studies predicted that excitonic magnets can be found in the ground state of SOC t 2 g 4 Hubbard models. Here we present a detailed computational study of the magnetic excitations in that excitonic magnet, employing one-dimensional chains (via density matrix renormalization group) and small two-dimensional clusters (via Lanczos). Specifically, first we show that the low-energy spectrum is dominated by a dispersive (acoustic) magnonic mode, with extra features arising from the λ = 0 state in the phase diagram. Second, and more importantly, we found a novel magnetic excitation forming a high-energy optical mode with the highest intensity at wave-vector q → 0 . In the excitonic condensation regime at large U , we also have found a novel high-energy π mode composed solely of orbital excitations. Overall, these features do not appear all together in any of the neighboring states in the phase diagram and thus constitute unique fingerprints of the t 2 g 4 excitonic magnet, of importance in the analysis of neutron and resonant inelastic x-ray scattering experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Real-space visualization of atomic displacements in a long-wavelength charge density wave using cryogenic 4D-STEM

EuA⁢l 4 , a known skyrmion magnet, represents a class of materials that show complex electronic behaviors involving long-wavelength charge density wave (CDW). Here we realize direct real-space imaging of the concomitant periodic lattice distortion (PLD) with picometer precision in EuA⁢l 4 . Simultaneous imaging of microstructure, polarization, and interatomic distance is made possible using cryogenic four-dimensional scanning transmitting electron microscopy (cryo-4DSTEM). With this approach, we determined that the PLD in EuA⁢l 4 incorporates two out-of-phase atomic displacement modes on the Eu and Al sublattices. The PLD introduces periodic local symmetry fluctuations from the average symmetry of the bulk EuA⁢l 4 crystal. This critical local structural insight helps understanding of charge-spin-lattice couplings behind the intertwined quantum order in EuA⁢l 4 . Furthermore, our results also demonstrate cryo-4DSTEM as an indispensable approach for probing CDW and related quantum materials at low temperatures.

Ni, Haoyang↗
NASA NTRS2019

Search for Subsolar Mass Ultracompact Binaries in Advanced LIGO’s Second Observing Run

We present a search for subsolar mass ultracompact objects in data obtained during Advanced LIGO’s second observing run. In contrast to a previous search of Advanced LIGO data from the first observing run, this search includes the effects of component spin on the gravitational waveform. We identify no viable gravitational-wave candidates consistent with subsolar mass ultracompact binaries with at least one component between 0.2 𝑀 ⊙ –1.0 𝑀 ⊙ . We use the null result to constrain the binary merger rate of (0.2 𝑀 ⊙ , 0.2 𝑀 ⊙ ) binaries to be less than 3.7×10 5 Gpc −3 yr −1 and the binary merger rate of (1.0 𝑀 ⊙ , 1.0 𝑀 ⊙ ) binaries to be less than 5.2×10 3 Gpc −3 yr −1 . Subsolar mass ultracompact objects are not expected to form via known stellar evolution channels, though it has been suggested that primordial density fluctuations or particle dark matter with cooling mechanisms and/or nuclear interactions could form black holes with subsolar masses. Assuming a particular primordial black hole (PBH) formation model, we constrain a population of merging 0.2 𝑀 ⊙ black holes to account for less than 16% of the dark matter density and a population of merging 1.0 𝑀 ⊙ black holes to account for less than 2% of the dark matter density. We discuss how constraints on the merger rate and dark matter fraction may be extended to arbitrary black hole population models that predict subsolar mass binaries.

B. P. Abbott↗
DOE OSTI2020

Valley magnetism, nematicity, and density wave orders in twisted bilayer graphene

We analyze density wave and Pomeranchuk orders in twisted bilayer graphene. This complements our earlier analysis of the pairing instabilities. We assume that near half filling of either conduction or valence band, the Fermi level is close to Van Hove points, where the density of states diverges, and study potential instabilities in the particle-hole channel within a patch model with two valley degrees of freedom. The hexagonal symmetry of twisted bilayer graphene allows for either six or twelve Van Hove points. We consider both cases and find the same two leading candidates for particle-hole order. One is an SU(2)-breaking spin state with ferromagnetism within a valley. A subleading intervalley hopping induces antiferromagnetism between the valleys. The same state has also been obtained in strong-coupling approaches, indicating that this order is robust. Here, the other is a mixed state with 120° complex spin order and orthogonal complex charge order. In addition, we find a weaker but still attractive interaction in nematic channels, and discuss the type of a nematic order.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Calculated electron paramagnetic resonance g-tensor and hyperfine parameters for zinc vacancy and N related defects in ZnO

Various defects in ZnO, focused on substitutional N O and N 2 in various sites, O-site, interstitial and Zn-site are studied using first-principles calculations with the goal of understanding the electron paramagnetic resonance (EPR) center reported for N 2 in ZnO and substitutional N on the O-site. The g tensors are calculated using the gauge including projector augmented wave (GIPAW) method and compared with experiments. The g-tensor of the free $N^{+}_{2}$ and $N^{–}_{2}$ radicals and their various contributions within the GIPAW theory are analyzed first to provide a baseline reference for the accuracy of the method and for understanding the N 2 behavior in ZnO. Previous controversies on the site location of N 2 in ZnO for this EPR center and on the shallow or deep nature and donor or acceptor nature of this center are resolved. Here, we find that the N 2 on the Zn site is mostly zinc-vacancy like in its spin density and g-tensor, while for the O-site, a model with the N 2 axis lying in-the basal plane and the singly occupied π g -orbital along the c axis provides good agreement with experiment. For the interstitial location, if the N 2 is not strongly interacting with the surroundings, no levels in the gap are found and hence also no possible EPR center. The calculated g-tensors for N O and V Zn are also found to be in good agreement with experiment. The effects of different functionals affecting the localization of the spin density are shown to affect the g-tensor values.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Structural Studies of Alloyed and Nanoparticle Transition Metal Dichalcogenides by Selenium-77 Solid-State Nuclear Magnetic Resonance Spectroscopy

Layered transition metal dichalcogenides (TMDCs) such as MoS 2 , MoSe 2 , and WSe 2 are under intense investigation because they are atomically thin semiconductors with photophysical properties that can be tuned by changing their composition or morphology. Mechanochemical processing has been proposed as a method to obtain alloyed TMDCs in the series Mo 1–x W x S y Se 2–y (x = 0–1; y = 0–2). However, elucidating the chemical transformations occurring at the atomic scale following mechanochemical processing can be challenging because the products are often amorphous or microcrystalline. To address this challenge, we probe TMDC mixing and alloying by using a combination of powder X-ray diffraction, Raman spectroscopy, diffuse reflectance spectroscopy, 77 Se solid-state nuclear magnetic resonance (SSNMR) spectroscopy, and planewave density functional theory (DFT) calculations. The nature of the milling material and reaction atmosphere are shown to be essential factors in limiting the formation of undesired oxide byproducts. We demonstrate acquisition of 77 Se SSNMR spectra using different combinations of Carr-Purcell Meiboom-Gill acquisition (CPMG) pulse sequences, magic angle spinning (MAS), and MAS dynamic nuclear polarization. Further, the combination of SSNMR with the other characterization methods clearly demonstrates that high energy impact ball milling induces molecular level alloying of Mo, W and chalcogen atoms in the family Mo 1–x W x S y Se 2–y . Gauge including projector augmented wave DFT calculations yield accurate 77 Se chemical shift (CS) tensor components. 77 Se SSNMR spectroscopy was also applied to study the structure of WSe 2 nanocrystals intercalated with ethylenediamine. The intercalated WSe 2 nanocrystals exhibit a more positive isotropic 77 Se CS as compared to bulk WSe 2 , however, the 77 Se CS anisotropy is the same, confirming the WSe 2 layers have a similar structure as in their bulk counterparts.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Quantum information approach to high energy interactions

High energy hadron interactions are commonly described by using a probabilistic parton model that ignores quantum entanglement present in the light-cone wave functions. Here, we argue that since a high energy interaction samples an instant snapshot of the hadron wave function, the phases of different Fock state wave functions cannot be measured—therefore the light-cone density matrix has to be traced over these unobservable phases. Performing this trace with the corresponding U(1) Haar integration measure leads to ‘Haar scrambling’ of the density matrix, and to the emergence of entanglement entropy. This entanglement entropy is determined by the Fock state probability distribution, and is thus directly related to the parton structure functions. As proposed earlier, at large rapidity η the hadron state becomes maximally entangled, and the entanglement entropy is S E ~η according to QCD evolution equations. When the phases of Fock state components are controlled, for example in spin asymmetry measurements, the Haar average cannot be performed, and the probabilistic parton description breaks down.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Measures of complexity and entanglement in many-fermion systems

There is no unique and widely accepted definition of the complexity measure (CM) of a many-fermion wave function in the presence of interactions. The simplest many-fermion wave function is a Slater determinant. In shell-model or configuration interaction (CI) and other related methods, the state is represented as a superposition of a large number of Slater determinants, which in the case of CI calculations reaches about 20 billion terms [Johnson, arXiv:1809.07869]. Although in practice this number has been used as a CM for decades, it is ill defined: it is not unique, and it depends on the particular type and the number of single-particle wave functions used to construct the Slater determinants. Further, the canonical wave functions and/or natural orbitals [Löwdin, Adv. Phys. 5, 1 (1956); Löwdin and Shull, Phys. Rev. 101, 1730 (1956); Bardeen et al., Phys. Rev. 108, 1175 (1957); N. N. Bogoljubov, Il Nuovo Cimento 7, 794 (1958); Valatin, Il Nuovo Cimento 7, 843 (1958); de Gennes, Superconductivity of Metals and Alloys (CRC Press, Boca Raton, FL, 1999); Ring and Schuck, The Nuclear Many-Body Problem, 1st ed. (Springer-Verlag, Berlin, 2004)] and their corresponding occupation probabilities are intrinsic properties of any many-body wave function, irrespective of the representation, and they provide a unique solution to characterize the CM. The non-negative orbital entanglement entropy, which vanishes for a Slater determinant, provides the simplest CM, while a more complete measure of complexity is the entanglement spectrum. We illustrate these aspects in the case of a complex nonequilibrium time-dependent process, induced nuclear fission described within a real-time density functional theory framework extended to superfluid systems, which can describe simultaneously the long-range and the short-range correlations between fermions. The orbital entanglement entropy of the fissioning nucleus illustrates the localization mechanism of the many-body wave function in Fock and/or Hilbert space. The (minimal) number of Slater determinants required to represent such a complex many-body wave function with a well-defined number of particles in the case presented here is about 10 500 . The realistic case of the highly nonequilibrium nuclear fission process illustrated here is equivalent to a system of 23.328×10 9 interacting quantum spin-1/2 particles, a very large system for the study of quantum entanglement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1998

Radio Emissions Observed by Galileo near Io

The Galileo spacecraft observed spin modulation of radio wave emissions near Io in the frequency range from about 600 kHz to about 1.2 MHz. Assuming transverse EM radiation, we have used the modulation of the high-frequency sweep-frequency receiver signals of the electric dipole antenna over many spins to estimate the plane through the source. The emission has a range of frequencies close to the local upper hybrid frequency of the plasma near Io. We conclude that the emission may be associated with either the plasma torus or magnetic flux tubes in the wake of Io (the Alfven current system). We postulate this emission may be associated with a free-energy source such as density gradients, energetic plasma beams and/or an electron distribution with a temperature anisotropy. All of these free-energy sources are observed or expected in the torus near Io. The observations are the first in the hectometric frequency range that have a source associated with Io or in the Io torus.

Menietti, J. D.↗
NASA NTRS1993

Plasma Waves Observed at Low Altitudes in the Tenuous Venus Nightside Ionosphere

The Pioneer Venus Orbiter Electric Field Detector (OEFD) measured many plasma wave bursts throughout the low altitude ionosphere during the final entry phase of the spacecraft. Apart from 100 Hz bursts observed at very low altitudes (approx. 130 km), the bursts fall into two classes. The first of these is a wideband signal that is observed in regions of low magnetic field, but average densities, in comparison to the prevailing ionospheric condition. This wideband signal is not observed in the 30 kHz channel of the OEFD, but is restricted to the 5.4 kHz channel and lower. Since these bursts are observed with roughly constant burst rate above 160 km altitude, we attribute them to ion acoustic mode waves generated by precipitating solar wind electrons. The second type of signal is restricted to 100 Hz only, and is observed in regions of low electron beta, consistent with whistler-mode waves. These waves could be generated by lightning in the Venus atmosphere if the vertical component of the magnetic field greater than 3.6 nT. Unfortunately, the spacecraft spin axis is mainly horizontal, and only that component of magnetic field can be measured. Alternatively, the 100 Hz bursts could be generated locally through gradient drift instabilities, provided the ambient magnetic field is horizontal. Because the ionosphere is very different during the entry phase, compared to the ionosphere as observed early in the Pioneer Venus mission, any conclusions regarding the source of the plasma waves detected during entry phase cannot be applied directly to the earlier observations.

Strangeway, R. J.↗
DOE OSTI2020

Warming nuclear pasta with dark matter: kinetic and annihilation heating of neutron star crusts

Neutron stars serve as excellent next-generation thermal detectors of dark matter, heated by the scattering and annihilation of dark matter accelerated to relativistic speeds in their deep gravitational wells. However, the dynamics of neutron star cores are uncertain, making it difficult at present to unequivocally compute dark matter scattering in this region. On the other hand, the physics of an outer layer of the neutron star, the crust, is more robustly understood. We show that dark matter scattering solely with the low-density crust still kinetically heats neutron stars to infrared temperatures detectable by forthcoming telescopes. We find that for both spin-independent and spin-dependent scattering on nucleons, the crust-only cross section sensitivity is 10 -43 - 10 -41 cm 2 for dark matter masses of 100 MeV - 1 PeV, with the best sensitivity arising from dark matter scattering with a crust constituent called nuclear pasta (including gnocchi, spaghetti, and lasagna phases). For dark matter masses from 10 eV to 1 MeV, the sensitivity is 10 -39 - 10 -34 cm 2 , arising from exciting collective phonon modes in a neutron superfluid in the inner crust. Furthermore, for any s-wave or p-wave annihilating dark matter, we show that dark matter will efficiently annihilate by thermalizing just with the neutron star crust, regardless of whether the dark matter ever scatters with the neutron star core. This implies efficient annihilation in neutron stars for any electroweakly interacting dark matter with inelastic mass splittings of up to 200 MeV, including Higgsinos. We conclude that neutron star crusts play a key role in dark matter scattering and annihilation in neutron stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Spatiotemporal mapping of mesoscopic liquid dynamics

The study of liquid dynamics at mesoscopic scales is still strewn with difficulty due to limitations in theory and experiment. Historically, significant attention has been given to the analysis of space-time correlation functions and their frequency-Fourier transforms at a few discrete wave numbers. The massive computing power afforded by modern high performance computing clusters and the advent of a wide-angle neutron spin-echo spectrometer, however, have unlocked a more intuitive and fruitful approach to this problem. Using molecular dynamics simulations, here we demonstrate the benefits of spatiotemporally mapping intermediate scattering functions on a dense grid of correlation times and wave numbers. Four model systems are investigated: a Lennard-Jones liquid, a coarse-grained bead-spring polymer, a molten sodium chloride, and a poly(ethylene oxide) melt. We show that the spatiotemporal mapping approach is particularly useful for elucidating the mesoscopic dynamics in these liquids, where several underlying mechanisms, such as molecular relaxations, hydrodynamic modes, and nonhydrodynamic excitations, are potentially at play. Therefore, compared to the traditional method, direct visualization of density space-time correlation functions on two-dimensional color maps permits appraisals of complicated dynamical behavior at mesoscales in a global manner. For example, the scaling relations between space and time for different types of molecular motions can be straightforwardly identified on these plots, without any model-dependent analysis. Additionally, we show how theoretical ideas regarding collective mesoscopic dynamics, such as the classical hydrodynamic theory, the convolution approximation, and a recently proposed phenomenological model, can be discussed in terms of the global features of spatiotemporal maps of intermediate scattering functions. The new perspective offered by the spatiotemporal mapping method should prove useful for the study of liquid dynamics in general.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1985

A component of nongyrotropic (phase-bunched) electrons upstream from the earth's bow shock

The count rates of 1.5- and 6-keV electrons measured on ISEE 1 and ISEE 2 are at times strongly spin modulated despite the fact that the axes of the detectors lie along the spin axis of the spacecraft. Spatial gradients in the guiding center density are ruled out as a cause of the spin modulation. The characteristics of the spin modulation can be explained if the electron velocity distribution is nongyrotropic. The procedure is to show that the direction of the plasma flow velocity during times of spin modulation does not lie along the direction of the local magnetic field when both are projected onto the ecliptic plane. While a gyrotropic distribution will cause spin modulation, the count rate maximum will correspond to the direction of the local magnetic field. Gyrophase-bunched electrons are seen within a few tens of kilometers of the shock and as far upstream as 30,000 km from the shock, suggesting that a wave is associated with their propagation. The magnetosheath electrons in the same energy range are also nongyrotropic at times.

Anderson, K. A.↗