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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Charge-transfer satellites and chemical bonding in photoemission and x-ray absorption of SrTi O 3 and rutile Ti O 2 : Experiment and first-principles theory with general application to spectroscopic analysis

First-principles, real-time-cumulant, and Bethe-Salpeter-equation calculations fully capture the detailed satellite structure that occurs in response to the sudden creation of the core hole in both photoemission and x-ray absorption spectra of the transition-metal compounds SrTi O 3 and rutile Ti O 2 . Analysis of the excited-state, real-space charge-density fluctuations betrays the physical nature of these many electron excitations that are shown to reflect the materials’ solid-state electronic structure and chemical bonding. This first-principles development of the cumulant-based core hole spectral function is generally applicable to other systems and should become a standard tool for all similar spectroscopic analysis going beyond the quasiparticle physics of the photoelectric effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Generalized gradient approximations with local parameters

Here we develop and demonstrate the performance of a nonseparable form of the generalized gradient approximation (GGA) for exchange and correlation that includes locally varying parameters that match second-order gradient expansion behavior. Specifically, the high- and low-density limits are included to recover locally the linear response through inclusion of their dependence on the electron density. This local parametrization allows the GGA form to provide varying behavior depending on the density regime. On the basis of an extensive series of property calculations involving both molecules and solids, we show that this nonempirical methodology can lead to a balanced GGA description of both finite and extended systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Iterated projected position algorithm for constructing exponentially localized generalized Wannier functions for periodic and nonperiodic insulators in two dimensions and higher

Localized bases play an important role in understanding electronic structure. In periodic insulators, a natural choice of localized basis is given by the Wannier functions which depend on a choice of unitary transform known as a gauge transformation. Over the past few decades, there have been many works that have focused on optimizing the choice of the gauge so that the corresponding Wannier functions are maximally localized or reflect some symmetry of the underlying system. In this work, we consider fully nonperiodic materials where the usual Wannier functions are not well defined and gauge optimization is impractical. To tackle the problem of calculating exponentially localized generalized Wannier functions in both periodic and nonperiodic systems, we discuss the ‘iterated projected position (IPP)” algorithm. Here, the IPP algorithm is based on matrix diagonalization and therefore unlike optimization-based approaches, it does not require initialization and cannot get stuck at a local minimum. Furthermore, the IPP algorithm is guaranteed by a rigorous analysis to produce exponentially localized functions under certain mild assumptions. We numerically demonstrate that the IPP algorithm can be used to calculate exponentially localized bases for the Haldane model, the Kane-Mele model (in both Z 2 invariant even and Z 2 invariant odd phases), and the p x + ip y model on a quasicrystal lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Visualizing quasiparticles from quantum entanglement for general one-dimensional phases

In this work, we present a quantum information framework for the entanglement behavior of the low-energy quasiparticle (QP) excitations in various quantum phases in one-dimensional (1D) systems. We first establish an exact correspondence between the correlation matrix and the QP entanglement Hamiltonian for free fermions and find an extended in-gap state in the QP entanglement Hamiltonian as a consequence of the position uncertainty of the QP. A more general understanding of such an in-gap state can be extended to a Kramers theorem for the QP entanglement Hamiltonian, which also applies to strongly interacting systems. Further, we present a set of ubiquitous entanglement spectrum features, dubbed entanglement fragmentation, conditional mutual information, and measurement-induced nonlocal entanglement for QPs in 1D symmetry protected topological phases. Our result thus provides another framework to identify different phases of matter in terms of their QP entanglement.

1-dimensional spin chains↗
DOE OSTI2023

Theorem on extensive spectral degeneracy for systems with rigid higher symmetries in general dimensions

We establish, in the spirit of the Lieb-Schultz-Mattis theorem, lower bounds on the spectral degeneracy of quantum systems with higher (gaugelike) symmetries with rather generic physical boundary conditions in an arbitrary number of spatial dimensions. Contrary to applying twists or equivalent adiabatic operations, we exploit the effects of modified boundary conditions. We find that when a general choice of boundary geometry is immaterial in determining spectral degeneracies while approaching the thermodynamic limit, systems that exhibit rigid noncommuting gaugelike symmetries, such as the orbital compass model, must have an exponential (in the size of the boundary) degeneracy of each of their spectral levels.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Spin dynamics of the generalized quantum spin compass chain

Here we calculate the dynamical spin structure factor of the generalized spin-1/2 compass spin chain using the density matrix renormalization group. The model, also known as the twisted Kitaev spin chain, was recently proposed to be relevant for the description of the spin chain compound CoNb 2 O 6 . It features bond-dependent interactions and interpolates between an Ising chain and a one-dimensional variant of Kitaev's honeycomb spin model. The structure factor, in turn, is found to interpolate from gapped and nondispersive in the Ising limit to gapless with nontrivial continua in the Kitaev limit. In particular, the component of the structure factor perpendicular to the Ising directions changes abruptly at the Kitaev point into a dispersionless continuum due to the emergence of an extensive ground-state degeneracy. We show this continuum is consistent with analytical Jordan-Wigner results. We also discuss implications for future inelastic scattering experiments and applications to materials, particularly CoNb 2 O 6 .

1-dimensional spin chains↗
DOE OSTI2023

Phonon dynamics in the generalized Kitaev spin liquid

Candidate materials for the Kitaev spin liquid generically have residual interactions beyond the Kitaev coupling. It therefore becomes necessary to understand how signatures of the quantum spin liquid, e.g., fractionalization of the spin excitations, are affected by the presence of these interactions. Recently it was shown that phonon dynamics is an indirect but effective probe to study fractionalized excitations in the Kitaev spin liquid. Ultrasound experiments can measure sound attenuation, which should show characteristic temperature and angular dependence of the sound-attenuation coefficient if the scattering of phonons happens predominantly on Majorana fermions. So far the computation of the sound attenuation was only done in the pure spin-phonon coupled Kitaev model, without taking into account residual interactions. In order to understand experimental signatures, here we present a mean-field study of the sound attenuation in the generalized J-K_Γ model, which is relevant to candidate materials. Further, our findings show that as long as the system is in the spin liquid phase, characteristic features of the sound attenuation remain observable even in the presence of residual interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

High-field/high-frequency electron spin resonances of Fe-doped β − Ga 2 O 3 by terahertz generalized ellipsometry: Monoclinic symmetry effects

We demonstrate detection and measurement of electron paramagnetic spin resonances (EPR) of iron defects in β − Ga 2 O 3 utilizing generalized ellipsometry at frequencies between 110 and 170 GHz. The experiments are performed on an Fe-doped single crystal in a free-beam configuration in reflection at 45 ∘ and magnetic fields between 3 and 7 T. In contrast with low-field, low-frequency EPR measurements, we observe all five transitions of the s = 5 / 2 high-spin state Fe 3 + simultaneously. We confirm that ferric Fe 3 + is predominantly found at octahedrally coordinated Ga sites. We obtain the full set of fourth-order monoclinic zero-field splitting parameters for both octahedrally and tetrahedrally coordinated sites by employing measurements at multiple sample azimuth rotations. The capability of high-field EPR allows us to demonstrate that simplified second-order orthorhombic spin Hamiltonians are insufficient, and fourth-order terms as well as consideration of the monoclinic symmetry are needed. These findings are supported by computational approaches based on density-functional theory for second-order and on ligand-field theory for fourth-order parameters of the spin Hamiltonian. Terahertz ellipsometry is a way to measure spin resonances in a cavity-free setup. Its possibility of varying the probe frequency arbitrarily without otherwise changing the experimental setup offers unique means of truly disentangling different components of highly anisotropic spin Hamiltonians. Published by the American Physical Society 2024

Materials Science↗
DOE OSTI2020

Impact of dynamical chiral symmetry breaking and dynamical diquark correlations on proton generalized parton distributions

We calculate the leading-twist, helicity-independent generalized parton distributions (GPDs) of the proton, at finite skewness, in the Nambu–Jona-Lasinio (NJL) model of quantum chomodynamics (QCD). The NJL model reproduces low-energy characteristics of QCD, including dynamical chiral symmetry breaking (DCSB). The proton bound-state amplitude is solved for using the Faddeev equation in a quark-diquark approximation, including both dynamical scalar and axial vector diquarks. GPDs are calculated using a dressed non-local correlator, consistent with DCSB, which is obtained by solving a Bethe-Salpeter equation. The model and approximations used observe Lorentz covariance, and as a consequence the GPDs obey polynomiality sum rules. Extractions of electromagnetic and gravitational form factors are performed. We find a D-term of -1.08 when the non-local correlator is properly dressed, and 0.85 when the bare correlator is used instead, suggesting that within this framework proton stability requires the constituent quarks to be dressed consistently with DCSB. In conclusion, we also find that the anomalous gravitomagnetic moment vanishes, as required by Poincare symmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Quark spin and orbital angular momentum from proton generalized parton distributions

Here, we calculate the leading-twist helicity-dependent generalized parton distributions (GPDs) of the proton at finite skewness in the Nambu–Jona-Lasinio (NJL) model of quantum chromodynamics (QCD). From these (and previously calculated helicity-independent GPDs) we obtain the spin decomposition of the proton, including predictions for quark intrinsic spin and orbital angular momentum. The inclusion of multiple species of diquarks is found to have a significant effect on the flavor decomposition, and resolving the internal structure of these dynamical diquark correlations proves essential for the mechanical stability of the proton. At a scale of Q 2 = 4 GeV 2 we find that the up and down quarks carry an intrinsic spin and orbital angular momentum of S u = 0.534, S d = -0.214, L u = -0.189, and L d = 0.210 , whereas the gluons have a total angular momentum of J g = 0.151 . The down quark is therefore found to carry almost no total angular momentum due to cancellations between spin and orbital contributions. Comparisons are made between these spin decomposition results and lattice QCD calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Borexino and general neutrino interactions

We derive constraints on all possible general neutrino-electron interactions (scalar, vector, pseudo-scalar, axial-vector and tensor) using the recent real time Borexino event rate measurements of pp, pep and Be7 solar neutrinos. Some of the limits improve from TEXONO and CHARM-II for incoming electron and muon neutrinos while the rest remains weaker for Borexino and those for the tau flavor are the first ones. Future improvements by next-generation solar neutrino experiments are also studied. The limits extend the physics reach of solar neutrino measurements to TeV-scale physics. Finally, the different properties of the new interactions for Dirac and Majorana neutrinos are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Numerical relativity in spherical coordinates: A new dynamical spacetime and general relativistic MHD evolution framework for the Einstein Toolkit

We present SphericalNR, a new framework for the publicly available Einstein Toolkit that numerically solves the Einstein field equations coupled to the equations of general relativistic magnetohydrodynamic (GRMHD) in a 3+1 split of spacetime in spherical coordinates without symmetry assumptions. The spacetime evolution is performed using reference-metric versions of either the Baumgarte-Shapiro-Shibata-Nakamura equations or the fully covariant and conformal Z4 system with constraint damping. We have developed a reference-metric version of the Valencia formulation of GRMHD with a vector potential method, guaranteeing the absence of magnetic monopoles during the evolution. In our framework, every dynamical field (both spacetime and matter) is evolved using its components in an orthonormal basis with respect to the spherical reference metric. Furthermore, all geometric information about the spherical coordinate system is encoded in source terms appearing in the evolution equations. This allows for the straightforward extension of Cartesian high-resolution shock-capturing finite volume codes to use spherical coordinates with our framework. To this end, we have adapted GRHydro, a Cartesian finite volume GRMHD code already available in the Einstein Toolkit, to use spherical coordinates. We present the full evolution equations of the framework, as well as details of its implementation in the Einstein Toolkit. Finally, we validate SphericalNR by demonstrating it passes a variety of challenging code tests in static and dynamical spacetimes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Generalized Kompaneets formalism for inelastic neutrino-nucleon scattering in supernova simulations

Based on the Kompaneets approximation, we develop a robust methodology to calculate spectral redistribution via inelastic neutrino-nucleon scattering in the context of core-collapse supernova simulations. The resulting equations conserve lepton number to machine precision and scale linearly, not quadratically, with number of energy groups. The formalism also provides an elegant means to derive the rate of energy transfer to matter which, as it must, automatically goes to zero when the neutrino radiation field is in thermal equilibrium. Furthermore, we derive the next higher order in $ϵ/mc^2$ correction to the neutrino Kompaneets equation. Unlike other Kompaneets schema, ours also generalizes to the case of anisotropic angular distributions, while retaining the conservative form that is a hallmark of the classical Kompaneets equation. In this work, our formalism enables immediate incorporation into supernova codes that follow the spectral angular moments of the neutrino radiation fields.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Exact general solutions for cosmological scalar field evolution in a background-dominated expansion

We derive exact general solutions (as opposed to attractor particular solutions) and corresponding first integrals for the evolution of a scalar field $\phi$ in a universe dominated by a background fluid with equation of state parameter wB. In addition to the previously examined linear [V($\phi$)=V 0 $\phi$] and quadratic [V($\phi$)=V 0 $\phi$ 2 ] potentials, we show that exact solutions exist for the power-law potential V($\phi$)=V 0 $\phi$ n with n=4(1+w B )/(1-w B )+2 and n=2(1+w B )/(1-w B ). These correspond to the potentials V($\phi$)=V 0 $\phi$ 6 and V($\phi$)=V 0 $\phi$ 2 for matter domination and V($\phi$)=V 0 $\phi$ 10 and V($\phi$)=V 0 $\phi$ 4 for radiation domination. The $\phi$ 6 and $\phi$ 10 potentials can yield either oscillatory or nonoscillatory evolution, and we use the first integrals to determine how the initial conditions map onto each form of evolution. The exponential potential yields an exact solution for a stiff/kination (w B =1) background. We use this exact solution to derive an analytic expression for the evolution of the equation of state parameter, $w_\phi$, for this case.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Generalized Hall currents in topological insulators and superconductors

We generalize the idea of the quantized Hall current to count gapless edge states in topological materials, applying equally well to theories in different dimensions, with or without continuous symmetries in the bulk or chiral anomalies on the boundaries. This current is related to the index of the Euclidean fermion operator and can be calculated via one-loop Feynman diagrams. Quantization of the current is shown to be governed by topology in phase space, and the procedure can be applied to topological classes governed by either Z or Z 2 invariants. We analyze several explicit examples of free fermions in relativistic field theories. We speculate that it may be possible to extend the technique to interacting theories as well, such as the interesting cases where interactions gap the edge states.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Generalized Ginsparg-Wilson relations

We give a general derivation of Ginsparg-Wilson relations for both Dirac and Majorana fermions in any dimension. These relations encode continuous and discrete chiral, parity and time-reversal anomalies and will apply to the various classes of free-fermion topological insulators and superconductors (in the framework of a relativistic quantum field theory in Euclidean spacetime). We show how to formulate the exact symmetries of the lattice action and the relevant index theorems for the anomalies. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Generalized symmetries, gravity, and the swampland

Generalized global symmetries are a common feature of many quantum field theories decoupled from gravity. By contrast, in quantum gravity/the Swampland program, it is widely expected that all global symmetries are either gauged or broken, and this breaking is in turn related to the expected completeness of the spectrum of charged states in quantum gravity. We investigate the fate of such symmetries in the context of 7D and 5D vacua realized by compact Calabi-Yau spaces with localized singularities in M theory. We explicitly show how gravitational backgrounds support additional dynamical degrees of freedom which trivialize (i.e., “break”) the higher symmetries of the local geometric models. Local compatibility conditions across these different sectors lead to gluing conditions for gauging higher-form and (in the 5D case) higher-group symmetries. This also leads to a preferred global structure of the gauge group and higher-form gauge symmetries. In cases based on a genus-one fibered Calabi-Yau space, we also get an F-theory model in one higher dimension with corresponding constraints on the global form of the gauge group. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2024

Twist-3 generalized parton distribution for the proton from basis light-front quantization

We investigate the twist-3 generalized parton distributions (GPDs) for the valence quarks of the proton within the basis light-front quantization (BLFQ) framework. We first solve for the mass spectra and light-front waved functions (LFWFs) in the leading Fock sector using an effective Hamiltonian. Using the LFWFs we then calculate the twist-3 GPDs via the overlap representation. By taking the forward limit, we also get the twist-3 parton distribution functions (PDFs), and discuss their properties. Our prediction for the twist-3 scalar PDF agrees well with the CLAS experimental extractions.

Astronomy & Astrophysics↗