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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Thermophysical properties for shock compressed polystyrene

We have performed quantum molecular dynamic simulations for warm dense polystyrene at high pressures. The principal Hugoniot up to 770 GPa is derived from wide range equation of states. The optical conductivity is calculated via the Kubo-Greenwood formula, from which the dc electrical conductivity and optical reflectivity are determined. The nonmetal-to-metal transition is identified by gradual decomposition of the polymer. Our results show good agreement with recent high precision laser-driven experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

On Splitting the Conduction Band of Liquid Mercury

Electron characteristics of the contributions to the mercury optical conductivity at room temperature have been calculated based on comparison of the model spectrum of the optical conductivity with the experimental data. It is shown that the experimental spectrum of the liquid-mercury optical conductivity can be described only taking into account the possibility of splitting the conduction band.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Optical and photoemission investigation of structural and magnetic transitions in the iron-based superconductor Sr 0.67 Na 0.33 Fe 2 As 2

We report the temperature-dependent optical conductivity and angle-resolved photoemission spectroscopy (ARPES) studies of the multiband iron-based superconductor Sr 0.67 Na 0.33 Fe 2 As 2 . Measurements were made in the high-temperature tetragonal paramagnetic phase, below the structural and magnetic transitions at $T_N$ $≃$ 125 K in the orthorhombic spin-density-wave (SDW)-like phase and $T_r$ $≃$42 K in the reentrant tetragonal double-Q magnetic phase where both charge and SDWorder exist, and below the superconducting transition at $T_c$ $≃$ 10 K. The free-carrier component in the optical conductivity is described by two Drude contributions: one strong and broad and the other weak and narrow. The broad Drude component decreases dramatically below TN and Tr , with much of its strength being transferred to a bound excitation in the midinfrared, while the narrow Drude component shows no anomalies at either of the transitions, actually increasing in strength at low temperature while narrowing dramatically. The behavior of an infrared-active mode suggests zone folding below Tr. Below Tc the dramatic decrease in the low-frequency optical conductivity signals the formation of a superconducting energy gap. ARPES reveals holelike bands at the center of the Brillouin zone (BZ), with both electron- and holelike bands at the corners. Below $T_N$, the hole pockets at the center of the BZ decrease in size, consistent with the behavior of the broad Drude component; however, below $T_r$ the electronlike bands shift and split, giving rise to a low-energy excitation in the optical conductivity at $≃$20 meV. The $C_2$ and $C_4$ magnetic states, with resulting spin-density-wave and charge-SDW order, respectively, lead to a significant reconstruction of the Fermi surface that has profound implications for the transport originating from the electron and hole pockets but appears to have relatively little impact on the superconductivity in this material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Bonding between graphene and MoS{sub 2} monolayers without and with Li intercalation

We performed density functional theory (DFT) calculations for a bi-layered heterostructure combining a graphene layer with a MoS{sub 2} layer with and without intercalated Li atoms. Our calculations demonstrate the importance of the van der Waals (vdW) interaction, which is crucial for forming stable bonding between the layers. Our DFT calculation correctly reproduces the linear dispersion, or Dirac cone, feature at the Fermi energy for the isolated graphene monolayer and the band gap for the MoS{sub 2} monolayer. For the combined graphene/MoS{sub 2} bi-layer, we observe interesting electronic structure and density of states (DOS) characteristics near the Fermi energy, showing both the gap like features of the MoS{sub 2} layer and in-gap states with linear dispersion contributed mostly by the graphene layer. Our calculated total DOS in this vdW heterostructure reveals that the graphene layer significantly contributes to pinning the Fermi energy at the center of the band gap of MoS{sub 2}. We also find that intercalating Li ions in between the layers of the graphene/MoS{sub 2} heterostructure enhances the binding energy through orbital hybridizations between cations (Li adatoms) and anions (graphene and MoS{sub 2} monolayers). Moreover, we calculate the dielectric function of the Li intercalated graphene/MoS{sub 2} heterostructure, the imaginary component of which can be directly compared with experimental measurements of optical conductivity in order to validate our theoretical prediction. We observe sharp features in the imaginary component of the dielectric function, which shows the presence of a Drude peak in the optical conductivity, and therefore metallicity in the lithiated graphene/MoS{sub 2} heterostructure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Small hole polarons in rare-earth titanates

In this study, we investigate the behavior of hole polarons in rare-earth titanates by combining optical conductivity measurements with first-principles hybrid density functional calculations. Sr-doped GdTiO 3 (Gd 1-x Sr x TiO 3 ) was grown by molecular beam epitaxy. We show that a feature in the optical conductivity that was previously identified with the Mott-Hubbard gap is actually associated with the excitation of a small polaron. The assignment is based on an excellent match between the experimental spectra and first-principles calculations for polaron excitation mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dynamic properties of a polaron coupled to dispersive optical phonons

We study static and dynamic properties of an electron coupled to dispersive quantum optical phonons in the framework of the Holstein model defined on a one-dimensional lattice. Calculations are performed using the Lanczos algorithm based on a highly efficient construction of the variational Hilbert space. Even small phonon dispersion has a profound effect on the low-energy optical response. While the upward phonon dispersion broadens the optical spectra due to single-phonon excitations, the downward dispersion has the opposite effect. With increasing dispersion, a multiphonon excitation (MPE) state becomes the lowest excited state of the system at zero momentum and determines the low-frequency response of the optical conductivity where the threshold for optical absorption moves below the single-phonon frequency. Multiphonon states form a well-defined bandlike feature just above the polaron band as clearly seen in the electron spectral function. Low-energy MPEs should be observable in systems with strong optical phonon dispersion in optical as well as angle-resolved photoemission experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Gallium arsenide thermal conductivity and optical phonon relaxation times from first-principles calculations

Thermal conductivity of crystalline GaAs is calculated using first-principles lattice dynamics. The harmonic and cubic force constants are obtained by fitting them to the force-displacement data from density functional theory calculations. Phonon dispersion is calculated from a dynamical matrix constructed using the harmonic force constants and phonon relaxation times are calculated using Fermi's Golden rule. The calculated GaAs thermal conductivity agrees well with experimental data. Thermal conductivity accumulations as a function of the phonon mean free path and as a function of the wavelength are obtained. Our results predict a significant size effect on the GaAs thermal conductivity in the nanoscale. Relaxation times of optical phonons and their contributions from different scattering channels are also studied. Such information will help the understanding of hot phonon effects in GaAs-based devices.

42 ENGINEERING↗
DOE OSTI2022

Particle–hole asymmetry and quantum confinement effects on the magneto-optical response of topological insulator thin-films

Intrinsically broken symmetries in the bulk of topological insulators (TIs) are manifested in their surface states. Despite particle–hole asymmetry in TIs, it has often been assumed that their surface states are characterized by a particle–hole symmetric Dirac energy dispersion. In this work, we demonstrate that the effect of particle–hole asymmetry is essential to correctly describe the energy spectrum and the magneto-optical response in TIs thin-films. In thin-films of TIs with a substantial degree of particle–hole symmetry breaking, such as Sb 2 Te 3 , the longitudinal optical conductivity displays absorption peaks arising from optical transitions between bulk and surface Landau levels for low photon energies. The transition energies between the bulk and surface Landau levels exhibit clearly discernable signatures from those between surface Landau levels due to their distinct magnetic field dependence. Furthermore, bulk contributions to the magneto-optical conductivity in a TI thin-film are enhanced via one type of doping while being suppressed by the other. This asymmetric dependence on the type of doping aids in revealing the particle–hole asymmetry in TI thin-films.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Anisotropic optical properties of detwinned BaFe 2 As 2

The optical properties of a large, detwinned single crystal of BaFe 2 As 2 have been examined over a wide frequency range above and below the structural and magnetic transition at T N ≃138 K. Above T N the real part of the optical conductivity and the two infrared-active lattice modes are almost completely isotropic; the lattice modes show a weak polarization dependence just above T N . For T < T N , the optical conductivity due to the free-carrier response is anisotropic, being larger along the a axis than the b axis below ≃ 30 meV; above this energy the optical conductivity is dominated by the interband contributions, which appear to be isotropic. Furthermore, the splitting of the low-energy infrared-active mode below T N is clearly observed, and the polarization modulation of the new modes may be used to estimate that the crystal is ≃ 70% detwinned. The high-frequency mode,with a threefold increase in strength of the lower branch below T N and nearly silent upper branch,remains enigmatic.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Electronic correlations and flattened band in magnetic Weyl semimetal candidate Co 3 Sn 2 S 2

The interplay between electronic correlations and topological protection may offer a rich avenue for discovering emergent quantum phenomena in condensed matter. However, electronic correlations have so far been little investigated in Weyl semimetals (WSMs) by experiments. Here, we report a combined optical spectroscopy and theoretical calculation study on the strength and effect of electronic correlations in a magnet Co 3 Sn 2 S 2 . The electronic kinetic energy estimated from our optical data is about half of that obtained from single-particle ab initio calculations in the ferromagnetic ground state, which indicates intermediate-strength electronic correlations in this system. Furthermore, comparing the energy and side-slope ratios between the interband-transition peaks at high energies in the experimental and single-particle-calculation-derived optical conductivity spectra with the bandwidth-renormalization factors obtained by many-body calculations enables us to estimate the Coulomb-interaction strength (U ~ 4 eV) in Co 3 Sn 2 S 2 . Besides, a sharp experimental optical conductivity peak at low energy, which is absent in the single-particle-calculation-derived spectrum but is consistent with the optical conductivity peaks obtained by many-body calculations with U ~ 4 eV, indicates that an electronic band connecting the two Weyl cones is flattened by electronic correlations and emerges near the Fermi energy in Co 3 Sn 2 S 2 . Our work paves the way for exploring flat-band-generated quantum phenomena in WSMs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Distinguishing the gapped and Weyl semimetal scenario in ZrTe 5 : insights from an effective two-band model

In this work, we study the static and dynamic transport properties of a low-energy two-band model proposed previously in Martino et al. [PRL 122, 217402 (2019)], with an anisotropic in-plane linear momentum dependence and a parabolic out-of-plane dispersion. The model is extended to include a negative band gap, which leads to the emergence of a Weyl semimetal (WSM) state, as opposed to the gapped semimetal (GSM) state when the band gap is positive. Furthermore, we calculate and compare the zero- and finite-frequency transport properties of the GSM and WSM cases. The DC properties that are calculated for the GSM and WSM cases are Drude spectral weight, mobility, and resistivity. We determine their dependence on the Fermi energy and crystal direction. The in- and out-of-plane optical conductivities are calculated in the limit of the vanishing interband relaxation rate for both semimetals. The main common features are an ω 1/2 in-plane and ω 3/2 out-of-plane frequency dependence of the optical conductivity. We seek particular features related to the charge transport that could unambiguously point to one ground state over the other, based on the comparison with the experiment. Differences between the WSM and GSM are in principle possible only at extremely low carrier concentrations and at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

The change in dielectric constant, AC conductivity and optical band gaps of polymer electrolyte film: Gamma irradiation

The effects of gamma (γ) irradiation on dielectric and optical properties of polymer electrolyte film were investigated. The dielectric constant and ac conductivity increases with γ dose. Also optical band gap decreased from 4.23 to 3.78ev after irradiation. A large dependence of the polymer properties on the irradiation dose was noticed. This suggests that there is a possibility of improving polymer electrolyte properties on gamma irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Dynamic conductivity and partial ionization in dense fluid hydrogen

A theoretical description for the optical conduction experiments in dense fluid hydrogen is presented. Different quantum statistical approaches are used to describe the mechanism of electronic transport in hydrogen’s high-temperature dense phase. In this work, we show that at the onset of the metallic transition, optical conduction could be described by a strong rise in the atomic polarizability because of increased ionizations, whereas in the highly degenerate limit, the Ziman weak-scattering model better accounts for the observed saturation of reflectance. The inclusion of the effects of partial ionization in the highly degenerate region provides excellent agreement with experimental results. Hydrogen’s fluid metallic state is revealed to be a partially ionized free-electron plasma. Our results provide some of the first theoretical models that are experimentally benchmarked, as well as an important guide for future studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Nonequilibrium optical response of a one-dimensional Mott insulator

We define, compute, and analyze the nonequilibrium differential optical conductivity of the one-dimensional extended Hubbard model at half-filling after applying a pump pulse, using the time-dependent density matrix renormalization group method. The melting of the Mott insulator is accompanied by a suppression of the local magnetic moment and ensuing photogeneration of doublon-holon pairs. The differential optical conductivity reveals (i) mid-gap states related to parity-forbidden optical states and (ii) strong renormalization and hybridization of the excitonic resonance and the absorption band, yielding a Fano resonance. We offer evidence and interpret such a resonance as a signature of nonequilibrium optical excitations resembling excitonic strings, (bi)excitons, and unbound doublon-holon pairs, depending on the magnitude of the intersite Coulomb repulsion. We discuss our results in the context of pump and probe spectroscopy experiments on organic Mott insulators.

1-dimensional systems↗
DOE OSTI2015

Electronic, transport, and optical properties of bulk and mono-layer PdSe 2

In this study, the electronic and optical properties of bulk and monolayer PdSe 2 are investigated using firstprinciples calculations. Using the modified Becke-Johnson potential, we find semiconductor behavior for both bulk and monolayer PdSe 2 with indirect gap values of 0.03 eV for bulk and 1.43 eV for monolayer, respectively. Our sheet optical conductivity results support this observation and show similar anisotropic feature in the 2D plane. We further study the thermoelectric properties of the 2D PdSe 2 using Blotzmann transport model and find interestingly high Seebeck coefficients (>200 μV/K) for both p- and n-type up to high doping level (–2 x 10 13 cm 2 ) with an anisotropic character in an electrical conductivity suggesting better thermoelectric performance along y direction in the plane.V

36 MATERIALS SCIENCE↗
DOE OSTI2015

Optical spectroscopy study of the three-dimensional Dirac semimetal ZrTe 5

Three-dimensional (3D) topological Dirac materials have been under intensive study recently. The layered compound ZrTe 5 has been suggested to be one such material as a result of transport and angle-resolved photoemission spectroscopy experiments. Here, we perform infrared reflectivity measurements to investigate the underlying physics of this material. The derived optical conductivity increases linearly with frequency below normal interband transitions, which provides optical spectroscopic proof of a 3D Dirac semimetal. In addition, the plasma edge shifts dramatically to lower energy upon temperature cooling, which might be due to the shrinking of the lattice parameters. Additionally, an extremely sharp peak shows up in the frequency-dependent optical conductivity, indicating the presence of a Van Hove singularity in the joint density of state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Unusual electronic and vibrational properties in the colossal thermopower material FeSb2

Abstract The iron antimonide FeSb 2 possesses an extraordinarily high thermoelectric power factor at low temperature, making it a leading candidate for cryogenic thermoelectric cooling devices. However, the origin of this unusual behavior is controversial, having been variously attributed to electronic correlations as well as the phonon-drag effect. The optical properties of a material provide information on both the electronic and vibrational properties. The optical conductivity reveals an anisotropic response at room temperature; the low-frequency optical conductivity decreases rapidly with temperature, signalling a metal-insulator transition. One-dimensional semiconducting behavior is observed along the b axis at low temperature, in agreement with first-principle calculations. The infrared-active lattice vibrations are also symmetric and extremely narrow, indicating long phonon relaxation times and a lack of electron-phonon coupling. Surprisingly, there are more lattice modes along the a axis than are predicted from group theory; several of these modes undergo significant changes below about 100 K, hinting at a weak structural distortion or phase transition. While the extremely narrow phonon line shapes favor the phonon-drag effect, the one-dimensional behavior of this system at low temperature may also contribute to the extraordinarily high thermopower observed in this material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

In-plane and out-of-plane optical response of the nodal-line semimetals ZrGeS and ZrGeSe

Polarization-dependent reflectivity measurements were carried out over a broad frequency range on single-crystalline ZrGeSe and ZrGeS compounds, which are closely related to the prototype nodal-line semimetal ZrSiS. These measurements revealed the strongly anisotropic character of both ZrGeSe and ZrGeS, with a reduced plasma frequency for the out-of-plane direction E∥c as compared with the in-plane direction E ∥ ab. For E ∥ ab, the optical conductivity spectrum consists of two Drude terms followed by a shoulder or plateaulike behavior and a distinct U shape at higher energies, while for E ∥ c, one Drude term is followed by a peaklike behavior, and the U shape of the profile is less developed. Under external pressure, two prominent excitations appear in the out-of-plane optical conductivity spectrum of ZrGeSe, whose frequency position and oscillator strength show a weak anomaly at ~3 GPa. Overall, the pressure-induced changes in the profile of the E∥c conductivity spectrum are much enhanced >~3 GPa. We compare our results to those recently reported for ZrSiS in a quantitative manner.

36 MATERIALS SCIENCE↗