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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Mixed stochastic-deterministic density functional theoretic decomposition of Kubo–Greenwood conductivities in the projector augmented wave formalism

Pairing the accuracy of the Kohn–Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic density functional theory (mDFT) achieves a favorable computational scaling with system sizes and electronic temperatures. We employ the recently developed mDFT formalism to investigate the dynamic charge-transport properties of systems in the warm dense matter regime. The optical conductivity spectra are computed for single- and multi- component mixtures of carbon, hydrogen, and beryllium using two complementary approaches: Kubo–Greenwood in the mDFT picture and real-time time-dependent mDFT. We further devise a decomposition of the Onsager coefficients leading up to the Kubo–Greenwood spectra to exhibit contributions from the deterministic, stochastic, and mixed electronic state transitions at different incident photon energies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Photoinduced band renormalization effects in the topological nodal-line semimetal ZrSiS

Out-of-equilibrium effects provide an elegant pathway for probing and understanding the underlying physics of topological materials. In particular, controlling electronic band structure properties using ultrafast optical pulses has shown promise for creating exotic states of matter. Of recent interest is band renormalization in Dirac and Weyl semimetals as it leads to direct physical observables through the enhancement of the effective mass or in the shift of resonant energies. Here, in this work, we provide experimental and theoretical signatures of photoinduced renormalization of the electronic band structure in the topological nodal-line semimetal ZrSiS. Specifically, we show how the change in the transient reflectivity spectra under femtosecond optical excitations is induced by out-of-equilibrium effects that renormalize the kinetic energy of electrons. We associate the observed spectral features with an enhancement of the effective mass and to a redshift of the resonant frequency as a function of pump field strength. Finally, we show that the transient relaxation dynamics of the reflectivity is primarily an electronic effect with a negligible phononic contribution. Our study presents conclusive modifications of electronic properties in ZrSiS using ultrashort pulses and demonstrates the potential of this approach in creating photoinduced phases in topological quantum matter through an all-optical route.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Thermal transport measurements through the charge density wave transition in CsV 3 Sb 5

We study thermal transport and thermalization in single crystals of CsV 3 Sb 5 through the CDW transition by directly measuring thermal diffusivity (D), thermal conductivity (κ), specific heat (c), and resistivity (ρ). Commensurate with previous reports, we observe a sharp, narrow anomaly in specific heat associated with a first-order transition that results in a CDW state below ~94 K. While a corresponding sharp anomaly in thermal diffusivity is also observed, resistivity and thermal conductivity only exhibit small steps at the transition, where the feature is sharp for resistivity and broader for thermal conductivity. Scrutinizing the thermal Einstein relation κ = cD, we find that this relation is generally satisfied, except in the narrow two-phase regime of the putative first-order transition. Here, the Wiedemann-Franz law as well seems to work outside the two-phase regime, where strong resemblance between the specific heat and the resistivity derivative below the transition may point to a concurrent emergence of a secondary electronic order parameter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Far-infrared absorption of undoped and Br-doped carbon nanofiber powder in stacked-cup cone configuration

In this study, we performed room-temperature far-infrared (40–650cm –1 ) transmission measurements on undoped and bromine-doped powder samples of carbon nanofibers in stacked-cup cone geometry. The transmission spectra show enhanced transmittance after bromine doping and all spectra were fit to a Drude-Lorentz (DL) model. A decreased metallic conductivity along with a redshift of the lowest semiconducting gap was found with doped samples. A significant decrease in the scattering rate upon heavy doping has been qualitatively explained as partial ordering of intercalated dopant ions. Absorption spectra were derived from the transmission spectra under the assumption of nondispersive reflectance and subsequently compared with DL-model-derived spectra. The free-carrier density of the n -type powder and the electronic mean free path were estimated and compared with reported values for single-walled nanotubes and pyrolytic graphite.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Quantum Drude oscillators coupled with Coulomb potential as an efficient model for bonded and non-covalent interactions in atomic dimers

The quantum Drude oscillator (QDO) model has been widely used as an efficient surrogate to describe the electric response properties of matter as well as long-range interactions in molecules and materials. Most commonly, QDOs are coupled within the dipole approximation so that the Hamiltonian can be exactly diagonalized, which forms the basis for the many-body dispersion method [Phys. Rev. Lett. 108, 236402 (2012)]. The dipole coupling is efficient and allows us to study non-covalent many-body effects in systems with thousands of atoms. However, there are two limitations: (i) the need to regularize the interaction at short distances with empirical damping functions and (ii) the lack of multipolar effects in the coupling potential. In this work, we convincingly address both limitations of the dipole-coupled QDO model by presenting a numerically exact solution of the Coulomb-coupled QDO model by means of quantum Monte Carlo methods. We calculate the potential-energy surfaces of homogeneous QDO dimers, analyzing their properties as a function of the three tunable parameters: frequency, reduced mass, and charge. We study the coupled-QDO model behavior at short distances and show how to parameterize this model to enable an effective description of chemical bonds, such as the covalent bond in the H2 molecule.

Chemistry↗
DOE OSTI2024

Harnessing complexity: Nonlinear optical phenomena in L-shapes, nanocrescents, and split-ring resonators

Here, we conduct systematic studies of the optical characteristics of plasmonic nanoparticles that exhibit C 2v symmetry. In particular, we analyze three distinct geometric configurations: an L-type shape, a crescent, and a split-ring resonator shaped like the Greek letter π. Optical properties are examined using the finite-difference time-domain method. It is demonstrated that all three shapes exhibit two prominent plasmon modes associated with the two axes of symmetry. This is in addition to a wide range of resonances observed at high frequencies corresponding to quadrupole modes and peaks due to sharp corners. Next, to facilitate nonlinear analysis, we employ a semiclassical hydrodynamic model, where the electron pressure term is explicitly accounted for. This model goes beyond the standard Drude description and enables capturing nonlocal and nonlinear effects. Employing this model enables us to rigorously examine the second-order angular resolved nonlinear optical response of these nanoparticles in each of the three configurations. Two pumping regimes are considered, namely, continuous wave (CW) and pulsed excitations. For CW pumping, we explore the properties of the second harmonic generation (SHG). Polarization and angle-resolved SHG spectra are obtained, revealing strong dependence on the nanoparticle geometry and incident wave polarization. The C 2v symmetry is shown to play a key role in determining the polarization states and selection rules of the SHG signal. For pulsed excitations, we discuss the phenomenon of broadband terahertz (THz) generation induced by the difference-frequency generation . It is shown that the THz emission spectra exhibit unique features attributed to the plasmonic resonances and symmetry of the nanoparticles. The polarization of the generated THz waves is also examined, revealing interesting patterns tied to the nanoparticle geometry. To gain deeper insight, we propose an analytical theory that agrees very well with the numerical experiments. The theory shows that the physical origin of the THz radiation is the mixing of various frequency components of the fundamental pulse by the second-order nonlinear susceptibility. An expression for the far-field THz intensity is derived in terms of the incident pulse parameters and the nonlinear response tensor of the nanoparticle. The results presented in this work offer new insights into the linear and nonlinear optical properties of nanoparticles with C 2v symmetry. The demonstrated strong SHG response and efficient broadband THz generation hold great promise for applications in nonlinear spectroscopy, nanophotonics, and optoelectronics. The proposed theoretical framework also provides a valuable tool for understanding and predicting the nonlinear behavior of other related nanostructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Floquet engineering of polaritonic amplification in dispersive photonic time crystals

In this study, we investigate the dynamics of dispersive photonic time crystals (PTCs) and their potential applications for controlling light-matter interaction. Using the Lorentz-Drude as dispersive material model, we analyze the effects of periodic modulation of dispersion parameters through both theoretical and numerical analysis, revealing the emergence of hybrid bandgaps from the interaction of polaritonic branches with distinctive characteristics. Our study demonstrates that dispersive PTCs offer novel excitation channels and amplification possibilities, that require lower modulation frequencies compared to nondispersive systems thus alleviating experimental challenges for the realization of PTCs in the optical regime. These findings pave the way for advancements in polaritonic lasing and resonant Raman scattering.

Classical optics↗
DOE OSTI2020

Universal spin dynamics in infinite-temperature one-dimensional quantum magnets

Here, we address the nature of spin dynamics in various integrable and non-integrable, isotropic and anisotropic quantum spin-$S$ chains, beyond the paradigmatic $S=1/2$ Heisenberg model. In particular, we investigate the algebraic long-time decay $\propto t^{-1/z}$ of the spin-spin correlation function at infinite temperature, using state-of-the-art simulations based on tensor network methods. We identify three universal regimes for the spin transport, independent of the exact microscopic model: (i) superdiffusive with $z=3/2$, as in the Kardar-Parisi-Zhang universality class, when the model is integrable with extra symmetries such as spin isotropy that drive the Drude weight to zero, (ii) ballistic with $z=1$ when the model is integrable with a finite Drude weight, and (iii) diffusive with $z=2$ with easy-axis anisotropy or without integrability, at variance with previous observations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Symmetrized Drude Oscillator Force Fields Improve Numerical Performance of Polarizable Molecular Dynamics

Drude oscillator potentials are a popular and computationally efficient class of polarizable models that represent each polarizable atom as a positively charged Drude core harmonically bound to a negatively charged Drude shell. Here we show that existing force fields that place all non-Coulomb forces on the Drude core and none on the shell inadvertently couple the dipole to non-Coulombic forces. This introduces errors where interactions with neutral particles can erroneously induce atomic polarization, leading to spurious polarizations in the absence of an electric field, exacerbating violations of equipartition in the employed Carr–Parinello scheme. A suitable symmetrization of the interaction potential that correctly splits the force between the Drude core and shell can correct this shortcoming, improving the stability and numerical performance of Drude oscillator-based simulations. The symmetrization procedure is straightforward and only requires the rescaling of a few force field parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Colossal transverse magnetoresistance due to nematic superconducting phase fluctuations in a copper oxide

Electronic anisotropy (“nematicity”) has been detected in cuprate superconductors by various experimental techniques. Using angle-resolved transverse resistance (ARTR) measurements, a very sensitive and background-free technique that can detect 0.5% anisotropy in transport, we have observed it also in La 2-x Sr x CuO 4 (LSCO) for 0.02 ≤ x ≤ 0.25. A central enigma in LSCO is the rotation of the nematic director (orientation of the largest longitudinal resistance) with temperature; this has not been seen before in any material. Here, we address this puzzle by measuring the angle-resolved transverse magnetoresistance (ARTMR) in LSCO. We report the discovery of colossal transverse magnetoresistance (CTMR)—an order-of-magnitude drop in the transverse resistivity in the magnetic field of 6 T. We show that the apparent rotation of the nematic director is caused by anisotropic superconducting fluctuations, which are not aligned with the normal electron fluid, consistent with coexisting bond-aligned and diagonal nematic orders. We quantify this by modeling the (magneto-)conductivity as a sum of normal (Drude) and paraconducting (Aslamazov–Larkin) channels but extended to contain anisotropic Drude and Cooper-pair effective mass tensors. Strikingly, the anisotropy of Cooper-pair stiffness is much larger than that of the normal electrons. It grows dramatically on the underdoped side, where the fluctuations become quasi-one-dimensional. Our analysis is general rather than model dependent. Still, we discuss some candidate microscopic models, including coupled strongly-correlated ladders where the transverse (interladder) phase stiffness is low compared with the longitudinal intraladder stiffness, as well as the anisotropic superconducting fluctuations expected close to the transition to a pair-density wave state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Fredkin Staircase: An Integrable System with a Finite-Frequency Drude Peak

We introduce and explore an interacting integrable cellular automaton, the Fredkin staircase, that lies outside the existing classification of such automata, and has a structure that seems to lie beyond that of any existing Bethe-solvable model. The Fredkin staircase has two families of ballistically propagating quasiparticles, each with infinitely many species. Despite the presence of ballistic quasiparticles, charge transport is diffusive in the d.c. limit, albeit with a highly non- gaussian dynamic structure factor. Remarkably, this model exhibits persistent temporal oscillations of the current, leading to a delta-function singularity (Drude peak) in the a.c. conductivity at nonzero frequency. Here, we analytically construct an extensive set of operators that anticommute with the time-evolution operator; the existence of these operators both demonstrates the integrability of the model and allows us to lower-bound the weight of this finite-frequency singularity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Drude weights in one-dimensional systems with a single defect

Ballistic transport of a quantum system can be characterized by Drude weight, which quantifies the response of the system to a uniform electric field in the infinitely long timescale. The Drude weight is often discussed in terms of the Kohn formula, which gives the Drude weight by the derivative of the energy eigenvalue of a finite-size system with the periodic boundary condition in terms of the Aharonov-Bohm flux. Recently, the Kohn formula is generalized to nonlinear responses. However, the nonlinear Drude weight determined by the Kohn formula often diverges in the thermodynamic limit. In order to elucidate the issue, in this work we examine a simple example of a one-dimensional tight-binding model in the presence of a single defect at zero temperature. We find that its linear and nonlinear Drude weights given by the Kohn formula (i) depend on the Aharonov-Bohm flux and (ii) diverge proportionally to a power of the system size. Here, we argue that the problem can be attributed to different order of limits. The Drude weight according to the Kohn formula (“Kohn-Drude weight”) indicates the response of a finite-size system to an adiabatic insertion of the Aharonov-Bohm flux. While it is a well-defined physical quantity for a finite-size system, its thermodynamic limit does not always describe the ballistic transport of the bulk. The latter should be rather characterized by a “bulk Drude weight” defined by taking the thermodynamic limit first before the zero-frequency limit. While the potential issue of the order of limits has been sometimes discussed within the linear response, the discrepancy between the two limits is amplified in nonlinear Drude weights. We demonstrate the importance of the low-energy excitations of O(1/L), which are excluded from the Kohn-Drude weight, in regularizing the bulk Drude weight.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1981

Intraband optical conductivity sigma/omega,T/ of Cu, Ag, and Au - Contribution from electron-electron scattering

The frequency and temperature dependence of the intraband optical conductivity of the noble metals Cu, Ag and Au is measured and contributions of electron-electron scattering are assessed. Optical measurements were performed at temperatures of 77, 295 and 425 K to obtain values of the Drude electron scattering rate with a linear dependence on temperature which may be attributed to electron-phonon scattering, and a quadratic dependence on photon energy, which is suggestive of electron-electron scattering but is a factor of two to three times greater than would be expected. Comparison of the optical data with dc electrical and thermal resistivity data which also show behavior attributed to electron-electron scattering reveals discrepancies of up to an order of magnitude. Other possible mechanisms for the frequency dependence, including absorptance, electron-surface plasmon interactions, a two-carrier model, and a structure dependence are considered, and it is concluded that the frequency dependence in the Drude scattering rates of the noble metals is not yet quantitatively understood

Parkins, G. R.↗
NASA NTRS1999

Vortex-State Complex Hall Conductivity of Superconducting YBa2Cu3O7 Epitaxial Films at Radio Frequencies

The first intermediate-frequency measurements of the vortex-state complex Hall conductivity \sigma_xy of YBa_2CU_3O_7 superconducting epitaxial films are reported. A direct transport measurement technique from dc to 7 MHz was used. The results are analyzed in terms of a phenomenological model, generalized from that for the dc Hall conductivity, with the assumptions that: 1) the sign reversal in the vortex-state Hall conductivity is associated with the different carrier densities within and far away from the vortex cores; 2) the Drude approximation Is applicable; and 3) the anomalous sign reversal occurs in the flux-flow Limit. The temperature, frequency, and magnetic field (B) dependencies of our \sigma_xy data are in good agreement with the model. The B-dependence of \sigma_xy reveals that both vortices (\sigma_xyAv \propto BA-1) and quasiparticles (sigma_xyAq \propto B) contribute to the vortex-state Hall conduction. The magnitude of the real part of \sigma_xy, \sigma_xyA\prime, is in good agreement with our model, while that of the imaginary part, \sigma_xyA\prime \prime, is significantly Luger than the theoretical prediction. This may be attributed to the unconventional electronic structures in the vortex core of cuprate superconductors with d-wave or mixed pairing symmetries.

Beam, D. A.↗
DOE OSTI2020

How magnetic field can transform a superconductor into a Bose metal

Abstract We discuss whether a simple theory of superconducting stripes coupled by Josephson tunneling can describe a metallic transport, once the coherent tunneling of pairs is suppressed by the magnetic field. For a clean system, the conclusion we reached is negative: the excitation spectrum of preformed pairs consists of Landau levels, and once the magnetic field exceeds a critical value, the transport becomes insulating. As a speculation, we suggest that a Bose metal can exist in disordered systems provided that the disorder is strong enough to localize some pairs. Then the coupling between propagating and localized pairs broadens the Landau levels, resulting in a metallic conductivity. Our model respects the particle–hole symmetry, which leads to a zero Hall response. And intriguingly, the resulting anomalous metallic state has no Drude peak and the spectral weight of the cyclotron resonance vanishes at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Mean force emission theory for classical bremsstrahlung in strongly coupled plasmas

This work presents mean force emission theory, which extends the classical theory of bremsstrahlung emission to strongly coupled plasmas. In the high-frequency limit, the theory reduces to solving for the electron trajectory during a binary collision, but where the electron–ion interactions occur through the potential of mean force. In the low-frequency limit, it uses an autocorrelation formalism that captures effects of multiple collisions and strongly correlated motion. The predictions are benchmarked by comparison with first-principles classical molecular dynamics simulations of a fully ionized hydrogen plasma in which all interactions are repulsive. The comparison shows good agreement up to Coulomb coupling strengths of Γ∼30. The theory improves upon traditional models by including strong coupling effects and systematically including the effect of multiple collisions. Furthermore, mean force emission theory provides evidence that the Drude correction factor commonly used in quantum calculations of optical quantities may not be adequate at strong coupling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Ultraviolet to far-infrared dielectric function of n -doped cadmium oxide thin films

Spectroscopic ellipsometry and Fourier transform infrared spectroscopy were applied to extract the ultraviolet to far-infrared (150 – 33333 cm -1 ) complex dielectric functions of high-quality, sputtered indium-doped cadmium oxide (In:CdO) thin crystalline films on MgO substrates possessing carrier densities (N d ) ranging from 1.1 x 10 19 cm -1 to 4.1 x 10 20 cm -1 . A multiple oscillator fit model was used to identify and analyze the three major contributors to the dielectric function and their dependence on doping density: interband transitions in the visible, free-carrier excitations (Drude response) in the near- to far-infrared, and IR-active optic phonons in the far-infrared. More specifically, values pertinent to the complex dielectric function such as the optical band gap (E g ), are shown here to be dependent upon carrier density, increasing from approximately 2.5–3 eV, while the high-frequency permittivity (ε ∞ ) decreases from 5.6 to 5.1 with increasing carrier density. The plasma frequency (ω p ) scales as $\sqrt{N_d}$, resulting in ω p values occurring within the mid- to near-IR, and the effective mass (m *) was also observed to exhibit doping density-dependent changes, reaching a minimum of 0.11 m o in unintentionally doped films (1.1 x 10 19 cm -1 ). Good quantitative agreement with prior work on polycrystalline, higher-doped CdO films is also demonstrated, illustrating the generality of the results. The analysis presented here in this paper will aid in predictive calculations for CdO-based next-generation nanophotonic and optoelectronic devices, while also providing an underlying physical description of the key properties dictating the dielectric response in this atypical semiconductor system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Analysis of heat transfer and AuNPs-mediated photo-thermal inactivation of E. coli at varying laser powers using single-phase CFD modeling

In the wake of the COVID-19 pandemics, the demand for innovative and effective methods of bacterial inactivation has become a critical area of research, providing the impetus for this study. The purpose of this research is to analyze the AuNPs-mediated photothermal inactivation of E. coli. Gold nanoparticles irradiated by laser represent a promising technique for combating bacterial infection that combines high-tech and scientific progress. The intermediate aim of the work was to present the calibration of the model with respect to the gold nanorods experiment. The purpose of this work is to study the effect of initial concentration of E. coli bacteria, the design of the chamber and the laser power on heat transfer and inactivation of E. coli bacteria. Using the CFD simulation, the work combines three main concepts. 1. The conversion of laser light to heat has been described by a combination of three distinctive approximations: a- Discrete particle integration to take into account every nanoparticle within the system, b- Rayleigh-Drude approximation to determine the scattering and extinction coefficients and c- Lambert–Beer–Bourger law to describe the decrease in laser intensity across the AuNPs. 2. The contribution of the presence of E. coli bacteria to the thermal and fluid-dynamic fields in the microdevice was modeled by single-phase approach by determining the effective thermophysical properties of the water-bacteria mixture. 3. An approach based on a temperature threshold attained at which bacteria will be inactivated, has been used to predict bacterial response to temperature increases. The comparison of the thermal fields and temporal temperature changes obtained by the CFD simulation with those obtained experimentally confirms the accuracy of the light-heat conversion model derived from the aforementioned approximations. The results show a linear relationship between maximum temperature and variation in laser power over the range studied, which is in line with previous experimental results. It was also found that the temperature inside the microchamber can exceed 55 °C only when a laser power higher than 0.8 W is used, so bacterial inactivation begins. The experimental data allows to determinate the concentration of nanoparticles. This parameter is introduced into the mathematical model obtaining the same number of AuNPs. However, this assumption introduces a certain simplification, as in the mathematical model the distribution of nanoparticles is uniform. This work is directly connected to the use of gold nanoparticles for energy conversion, as well as the field of bacterial inactivation in microfluidic systems such as lab-on-a-chip. Presented mathematical and numerical models can be extended to the entire spectrum of wavelengths with particular use of white light in the inactivation of bacteria. This work represents a significant advancement in the field, as to the best of the authors’ knowledge, it is the first to employ a single-phase computational fluid dynamics (CFD) approach specifically combined with the thermal inactivation of bacteria. Moreover, this research pioneers the use of a numerical simulation to analyze the temperature threshold of photothermal inactivation of E. coli mediated by gold nanorods (AuNRs). The integration of these methodologies offers a new perspective on optimizing bacterial inactivation techniques, making this study a valuable contribution to both computational modeling and biomedical applications.

36 MATERIALS SCIENCE↗