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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Theory of collective magnetophonon resonance and melting of a field-induced Wigner solid

Electron solid phases of matter are revealed by characteristic vibrational resonances. Sufficiently large magnetic fields can overcome the effects of disorder, leading to a weakly pinned collective mode called the magnetophonon. Consequently, in this regime it is possible to develop a tightly constrained hydrodynamic theory of pinned magnetophonons. Here, the behavior of the magnetophonon resonance across thermal and quantum melting transitions has been experimentally characterized in two-dimensional electron systems. Applying our theory to these transitions we explain several key features of the data. Firstly, violation of the Fukuyama-Lee sum rule as the transition is approached is shown to be a consequence of the non-Lorentzian form taken by the resonance. Secondly, this non-Lorentzian shape is shown to be caused by dissipative channels that become especially important close to melting: proliferating dislocations and uncondensed charge carriers.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Compressive sensing lattice dynamics. II. Efficient phonon calculations and long-range interactions

We apply the compressive sensing lattice dynamics method to calculate phonon dispersion for crystalline solids. While existing methods such as frozen phonon, small displacement, and linear response are routinely applied for phonon calculations, they are considerably more expensive or cumbersome to apply to certain solids, including structures with large unit cells or low symmetry, systems that require more expensive electronic structure treatment, and polar semiconductors/insulators. In the latter case, we propose an approach based on a corrected long-range force constant model with proper treatment of the acoustic sum rule and the symmetric on-site force constant matrix. Here, our approach is demonstrated to be accurate and efficient for these systems through case studies of NaCl, CeO 2 , Y 3 Al 5 O 12 , and La 2 Fe 14 B.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Exchange-correlation contributions to thermodynamic properties of the homogeneous electron gas from a cumulant Green's function approach

Thermodynamic properties of the interacting homogeneous electron gas are calculated using a finite-temperature cumulant Green's function approach over a broad range of densities and temperatures up to the warm dense matter regime $T ~ T_F$, where $T_F$ is the Fermi degeneracy temperature. These properties can be separated into independent particle and exchange-correlation contributions, and our focus here is on the latter. In this work our approach is based on the Galitskii-Migdal-Koltun and electron number sum rules from the finite temperature many-body Green's function formalism, together with an extension of the cumulant Green's function to finite temperature. Previously this approach yielded exchange-correlation energies and potentials in good agreement with quantum Monte-Carlo calculations. Here the method is extended for various thermodynamic quantities including the chemical potential, total energy, Helmholtz free-energy, electronic equation of state, specific heat, and isothermal compressibility, which optionally include spin dependence. We find that the exchange-correlation contributions are weakly varying at low temperature but exhibit significant temperature dependence in the WDM regime, as well as a crossover from exchange- to correlation-dominated behavior. In contrast to the $T = 0^+$ limit, we also find that renormalization effects are largely but not completely suppressed at finite temperature. Comparisons with other approaches at various levels of approximation are also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Optical evidence of the chiral magnetic anomaly in the Weyl semimetal TaAs

Chiral pumping from optical electric fields oscillating at terahertz frequencies is observed in the Weyl material TaAs with electric and magnetic fields aligned along both the $\textit{a}$ and $\textit{c}$ axes. In this work, free-carrier spectral weight enhancement is measured directly, confirming theoretical expectations of chiral pumping. A departure from linear field dependence of the Drude weight is observed at the highest fields in the quantum limit, providing evidence of field-dependent Fermi velocity of the chiral Landau level. Implications for the chiral magnetic effect in Weyl semimetals from the optical $\textit{f}$-sum rule are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Gauge invariance of light-matter interactions in first-principle tight-binding models

In this work, we study the different ways of introducing light-matter interaction in first-principle tight-binding (TB) models. The standard way of describing optical properties is the velocity gauge, defined by linear coupling to the vector potential. In finite systems a transformation to represent the electromagnetic radiation by the electric field instead is possible, albeit subtleties arise in periodic systems. The resulting dipole gauge is a multi-orbital generalization of the Peierls substitution. In this work we investigate the accuracy for both pathways, with particular emphasis on gauge invariance, for TB models constructed from maximally localized Wannier functions. This approach accurately captures the light-matter interaction close to the Fermi level. Focusing on paradigmatic two-dimensional materials, we construct first-principle models and calculate the response to electromagnetic fields in linear response and for strong excitations. Benchmarks against fully converged first-principle calculations allow for ascertaining the accuracy of the TB models. We find that the dipole gauge provides a more accurate description than the velocity gauge in all cases. The main deficiency of the velocity gauge is an imperfect cancellation of paramagnetic and diamagnetic current. Formulating a corresponding sum rule however provides a way to explicitly enforce this cancellation. This procedure corrects the TB models in the velocity gauge, yielding excellent agreement with dipole gauge and thus restoring gauge invariance.

2-dimensional systems↗
DOE OSTI2022

First-principles wave-vector- and frequency-dependent exchange-correlation kernel for jellium at all densities

Here we propose a spatially and temporally nonlocal exchange correlation (XC) kernel for the spin-unpolarized fluid phase of ground-state jellium for use in time-dependent density functional and linear response calculations. The kernel is constructed to satisfy known properties of the exact XC kernel to accurately describe the correlation energies of bulk jellium and to satisfy frequency-moment sum rules at a wide range of bulk jellium densities, including those low densities that display strong correlation and symmetry breaking. These effects are easier to understand in the simple jellium model than in real systems. All exact constraints satisfied by the recent MCP07 kernel are maintained in the revised MCP07 (rMCP07) kernel, while others are added. The revision $f^{rMCP07}_{XC}$ (q, ω) differs from MCP07 only for nonzero frequencies ω. Only at densities much lower than those of real bulk metals is the frequency dependence of the kernel important for the correlation energy of jellium. As the wave vector q tends to zero, the kernel has a -4$πα(ω)/q^2$ divergence whose frequency-dependent ultranonlocality coefficient $α(ω)$ vanishes in jellium, and is predicted by rMCP07 to be extremely small for the real metals Al and Na.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Quantum-to-classical crossover in generalized spin systems: Temperature-dependent spin dynamics of FeI 2

Simulating quantum spin systems at finite temperatures is an open challenge in many-body physics. This work studies the temperature-dependent spin dynamics of a pivotal compound, FeI 2 , to determine if universal quantum effects can be accounted for by a phenomenological renormalization of the dynamical spin structure factor $S$(q, $ω$) measured by inelastic neutron scattering. Renormalization schemes based on the quantum-to-classical correspondence principle are commonly applied at low temperatures to the harmonic oscillators describing normal modes. However, it is not clear how to extend this renormalization to arbitrarily high temperatures. Here we introduce a temperature-dependent normalization of the classical moments, whose magnitude is determined by imposing the quantum sum rule, e.g., $∫$ $dωd$q$S$ ($q, ω$) = $N$ $S$ $S$ ($S$ + 1)for $N$ $S$ dipolar magnetic moments. We show that this simple renormalization scheme significantly improves the agreement between the calculated and measured $S$(q, $ω$) for FeI 2 at all temperatures. In conclusion, due to the coupled dynamics of dipolar and quadrupolar moments in that material, this renormalization procedure is extended to classical theories based on SU(3) coherent states, and by extension, to any SU($N$) coherent state representation of local multipolar moments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Classical dynamics of the antiferromagnetic Heisenberg spin ladder

We employ a classical limit grounded in SU(4) coherent states to investigate the temperature-dependent dynamical spin structure factor of the S = 1/2 ladder consisting of weakly coupled dimers. By comparing the outcomes of this classical approximation with density matrix renormalization group and exact diagonalization calculations in finite size ladders, we demonstrate that the classical dynamics offers an accurate approximation across the entire temperature range when the interdimer coupling is weak and a good approximation in the high temperature regime even when the interdimer coupling is strong. This agreement is achieved after appropriately rescaling the temperature axis and renormalizing expectation values to satisfy a quantum sum rule. Here, we anticipate the method will be particularly effective when applied to 2D and 3D lattices composed of weakly-coupled dimers, situations that remain challenging for alternative numerical methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Constraints on 5 f -electron magnetism in Ga-stabilized $δ$-Pu from x-ray magnetic circular dichroism

Density-functional theory models of δ-Pu accurately predict crystal structure, phonon density of states, and unit cell volumes but require magnetic degrees of freedom which have never been experimentally verified. Some models invoke an on-site cancellation of spin and orbital moments, engendering a near-zero bulk magnetization, undetectable by most probes. Here, we employ x-ray magnetic circular dichroism at the Pu M 4,5 edges to directly probe spin and orbital moments using the magneto-optical sum rules. The data show no dichroism within experimental error, constraining polarized moments at 6 T and 3 K to μ L,S <0.1⁢μ B . Finally, these experiments point to the absence of even unconventional spin-orbit compensated order in δ-Pu.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Energy density matrix formalism for interacting quantum systems: a quantum Monte Carlo study

We develop an energy density matrix that parallels the one-body reduced density matrix (1RDM) for many-body quantum systems. Just as the density matrix gives access to the number density and occupation numbers, the energy density matrix yields the energy density and orbital occupation energies. The eigenvectors of the matrix provide a natural orbital partitioning of the energy density while the eigenvalues comprise a single particle energy spectrum obeying a total energy sum rule. For mean-field systems the energy density matrix recovers the exact spectrum. When correlation becomes important, the occupation energies resemble quasiparticle energies in some respects. We explore the occupation energy spectrum for the finite 3D homogeneous electron gas in the metallic regime and an isolated oxygen atom with ground state quantum Monte Carlo techniques imple- mented in the QMCPACK simulation code. The occupation energy spectrum for the homogeneous electron gas can be described by an effective mass below the Fermi level. Above the Fermi level evanescent behavior in the occupation energies is observed in similar fashion to the occupation numbers of the 1RDM. A direct comparison with total energy differences demonstrates a quantita- tive connection between the occupation energies and electron addition and removal energies for the electron gas. For the oxygen atom, the association between the ground state occupation energies and particle addition and removal energies becomes only qualitative. The energy density matrix provides a new avenue for describing energetics with quantum Monte Carlo methods which have traditionally been limited to total energies.

density matrix↗
DOE OSTI2015

Ground-state wave function of plutonium in PuSb as determined via x-ray magnetic circular dichroism

Measurements of x-ray magnetic circular dichroism (XMCD) and x-ray absorption near-edge structure (XANES) spectroscopy at the Pu M₄,₅ edges of the ferromagnet PuSb are reported. Using bulk magnetization measurements and a sum rule analysis of the XMCD spectra, we determine the individual orbital [μ L = 2.8(1)μ B /Pu] and spin moments [μ S = –2.0(1)μ B /Pu] of the Pu 5f electrons for the first time. Atomic multiplet calculations of the XMCD and XANES spectra reproduce well the experimental data and are consistent with the experimental value of the spin moment. These measurements of L z and S z are in excellent agreement with the values that have been extracted from neutron magnetic form factor measurements, and confirm the local character of the 5f electrons in PuSb. We demonstrate that a split M₅ as well as a narrow M₄ XMCD signal may serve as a signature of 5f electron localization in actinide compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Moiré assisted fractional quantum Hall state spectroscopy

Intra-Landau level excitations in the fractional quantum Hall regime are not accessible via optical absorption measurements. Here we point out that optical probes are enabled by the periodic potentials produced by a moire pattern. Our observation is motivated by the recent observations of fractional quantum Hall incompressible states in moire-patterned graphene on a hexagonal boron nitride substrate, and is theoretically based on f-sum rule considerations supplemented by a perturbative analysis of the influence of the moire potential on many-body states.

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

Low-temperature semiconductor band-gap thermal shifts: T 4 shifts from ordinary acoustic and T 2 from piezoacoustic coupling

At low temperature, the experimental gap of silicon decreases as E g ( T ) = E g ( 0 ) - A T 4 . The main reason is electron-phonon renormalization. Furthermore, the physics behind the T 4 -power law is more complex than has been realized. Renormalization at low T by intraband scattering requires a nonadiabatic treatment in order to correctly include acoustic phonons and avoid divergences from piezoacoustic phonon interactions. The result is an unexpected low T term E g ( 0 ) + A ' T p with positive coefficient A ' , and power p = 4 for nonpiezoelectric materials, and power p = 2 for piezoelectric materials. The acoustic phonons in piezoelectric semiconductors generate a piezoelectric field, modifying the electron-phonon coupling. However, at higher T , thermally excited acoustic phonons of energy ℏ v s q and intraband excitation energies ε q - ε 0 = ℏ 2 q 2 / 2 m * become comparable in size. Above this temperature, the low q and higher q intraband acoustic phonon contributions to T p rapidly cancel, leaving little thermal effect. Then the contribution from interband scattering by acoustic phonons is dominant. This has the power law T 4 for both nonpiezoelectric and piezoelectric semiconductors. The shift can then have either sign, but usually reduces the size of gaps as T increases. It arises after cancellation of the T 2 terms that appear separately in Debye-Waller and Fan parts of the acoustic phonon interband renormalization. The cancellation occurs because of the acoustic sum rule.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Weiss oscillations and particle-hole symmetry at the half-filled Landau level

Particle-hole symmetry in the lowest Landau level of the two-dimensional electron gas requires the electrical Hall conductivity to equal ± e 2 /2h at half filling. Here, we study the consequences of weakly broken particle-hole symmetry for magnetoresistance oscillations about half filling in the presence of an applied periodic one-dimensional electrostatic potential using the Dirac composite fermion theory proposed by Son [Son, Phys. Rev. X 5, 031027 (2015)]. At fixed electron density, the oscillation minima are asymmetrically biased towards higher magnetic fields, while at fixed magnetic field the oscillations occur symmetrically as the electron density is varied about half filling. We find an approximate “sum rule” obeyed for all pairs of oscillation minima that can be tested in experiment. The locations of the magnetoresistance oscillation minima for the composite fermion theory of Halperin, Lee, and Read (HLR) and its particle-hole conjugate agree exactly. Within the current experimental resolution, the locations of the oscillation minima produced by the Dirac composite fermion coincide with those of HLR. These results may indicate that all three composite fermion theories describe the same long-wavelength physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials

Here, we discuss positron-annihilation lifetimes for a set of illustrative bulk materials within the framework of the weighted-density approximation (WDA). The WDA can correctly describe electron-positron correlations in strongly inhomogeneous systems, such as surfaces, where the applicability of (semi-)local approximations is limited. We analyze the WDA in detail and show that the electrons which cannot screen external charges efficiently, such as the core electrons, cannot be treated accurately via the pair correlation of the homogeneous electron gas. We discuss how this problem can be addressed by reducing the screening in the homogeneous electron gas by adding terms depending on the gradient of the electron density. Further improvements are obtained when core electrons are treated within the LDA and the valence electron using the WDA. Finally, we discuss a semiempirical WDA-based approach in which a sum rule is imposed to reproduce the experimental lifetimes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Majorana spin in magnetic atomic chain systems

In this study, we establish that Majorana zero modes emerging from a topological band structure of a chain of magnetic atoms embedded in a superconductor can be distinguished from trivial localized zero energy states that may accidentally form in this system using spin-resolved measurements. To demonstrate this key Majorana diagnostics, we study the spin composition of magnetic impurity induced in-gap Shiba states in a superconductor using a hybrid model. By examining the spin and spectral densities in the context of the Bogoliubov-de Gennes (BdG) particle-hole symmetry, we derive a sum rule that relates the spin densities of localized Shiba states with those in the normal state without superconductivity. Extending our investigations to a ferromagnetic chain of magnetic impurities, we identify key features of the spin properties of the extended Shiba state bands, as well as those associated with a localized Majorana end mode when the effect of spin-orbit interaction is included. We then formulate a phenomenological theory for the measurement of the local spin densities with spin-polarized scanning tunneling microscopy (STM) techniques. By combining the calculated spin densities and the measurement theory, we show that spin-polarized STM measurements can reveal a sharp contrast in spin polarization between an accidental-zero-energy trivial Shiba state and a Majorana zero mode in a topological superconducting phase in atomic chains. We further confirm our results with numerical simulations that address generic parameter settings.

Majorana fermions↗
DOE OSTI2018

Magnetic field induced evolution of intertwined orders in the Kitaev magnet β – Li 2 IrO 3

Recent scattering experiments in the 3D Kitaev magnet β–Li 2 IrO 3 have shown that a relatively weak magnetic field along the crystallographic b axis drives the system from its incommensurate counter-rotating order to a correlated magnet, with a significant uniform ‘zigzag’ component superimposing the magnetization along the field. Here it is shown that the zigzag order is not emerging from its linear coupling to the field (via a staggered, off-diagonal element of the g tensor) but from its intertwining with the incommensurate order and the longitudinal magnetization. The emerging picture explains all qualitative experimental findings at zero and finite fields, including the rapid decline of the incommensurate order with field and the so-called intensity sum rule. The latter are shown to be independent signatures of the smallness of the Heisenberg exchange J, compared to the Kitaev coupling K and the off-diagonal anisotropy Γ. Remarkably, in the regime of interest, the field H* at which the incommensurate component vanishes, depends essentially only on J, which allows us to extract an estimate of J≃4 K from reported measurements of H*. Lastly, we also comment on recent experiments in pressurized β–Li 2 IrO 3 and conclude that J decreases with pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Perfect separation of intraband and interband excitations in PdCoO 2

The temperature dependence of the optical properties of the delafossite PdCoO 2 has been measured in the a-b planes over a wide frequency range. The optical conductivity due to the free-carrier (intraband) response falls well below the interband transitions, allowing the plasma frequency to be determined from the f-sum rule. Drude-Lorentz fits to the complex optical conductivity yield estimates for the free-carrier plasma frequency and scattering rate. Here, the in-plane plasma frequency has also been calculated using density functional theory. The experimentally determined and calculated values for the plasma frequencies are all in good agreement; however, at low temperature the optically determined scattering rate is much larger than the estimate for the transport scattering rate, indicating a strong frequency-dependent renormalization of the optical scattering rate. In addition to the expected in-plane infrared-active modes, two very strong features are observed that are attributed to the coupling of the in-plane carriers to the out-of-plane longitudinal optic modes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗