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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

Heterodyne signal-to-noise ratios in acoustic mode scattering experiments

The relation between the signal to noise ratio (SNR) obtained in heterodyne detection of radiation scattered from acoustic modes in crystalline solids and the scattered spectral density function is studied. It is shown that in addition to the information provided by the measured frequency shifts and line widths, measurement of the SNR provides a determination of the absolute elasto-optical (Pockel's) constants. Examples are given for cubic crystals, and acceptable SNR values are obtained for scattering from thermally excited phonons at 10.6 microns, with no external perturbation of the sample necessary. The results indicate the special advantages of the method for the study of semiconductors.

Cochran, W. R.↗
NASA NTRS1987

HgCdTe versus HgZnTe - Electronic properties and vacancy formation energies

The alloy variation of the band gap and the electron and hole effective masses have been calculated for HgCdTe and HgZnTe. Band-gap bowing is larger in HgZnTe than in HgCdTe because of the larger bond length mismatch of HgTe and ZnTe; electron and hole effective masses are found to be comparable for the two alloys for a given band gap. The electron mobility was calculated in both alloys with contributions from phonon, impurity, and alloy scattering. Contributions to the E1 line width due to alloy and impurity scattering in Hg(0.7)Cd(03)Te have been calculated. Results of calculations of the vacancy formation energies in HgTe, ZnTe, and CdTe are discussed.

Berding, M. A.↗
DOE OSTI2022

Role of the third dimension in searching for Majorana fermions in α-RuCl 3 via phonons

Understanding phonons in α-RuCl 3 is critical to analyze the controversy around the observation of the half-integer thermal quantum Hall effect. While many studies have focused on the magnetic excitations in α-RuCl 3 , its vibrational excitation spectrum has remained relatively unexplored. We investigate the phonon structure of α-RuCl 3 via inelastic neutron-scattering experiments and density-functional-theory calculations. Our results show excellent agreement between experiment and first-principles calculations. After validating our theoretical model, we extrapolate the low-energy phonon properties. We find that the phonons in α-RuCl 3 that either propagate or vibrate in the out-of-plane direction have significantly reduced velocities and therefore have the potential to dominate the observability of the elusive half-integer plateaus in the thermal Hall conductance. In addition, we use low-energy interlayer phonons to resolve the low-temperature stacking structure of our large crystal of α-RuCl 3 , which we find to be consistent with that of the R$\bar{3}$ space group, in agreement with neutron diffraction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Charge carrier coupling to the soft phonon mode in a ferroelectric semiconductor

Many crystalline solids possess strongly anharmonic “soft” phonon modes characterized by diminishing frequency as temperature approaches a critical point associated with a symmetry breaking phase transition. While electron–soft phonon coupling can introduce unique scattering channels for charge carriers in ferroelectrics, recent studies on the nonferroelectric lead halide perovskites have also suggested the central role of anharmonic phonons bearing resemblance to soft modes in charge carrier screening. Here we apply coherent phonon spectroscopy to directly study electron coupling to the soft transverse optical phonon mode in a ferroelectric semiconductor SbSI. Photogenerated charge carriers in SbSI are found to be exceptionally long lived and are associated with a transient electro-optical effect that can be explained by interactions between charge carriers and thermally stimulated soft phonon excitations. Furthermore, these results provide strong evidence for the role of electron–soft phonon coupling in the efficient screening of charge carriers and in reducing charge recombination rates, both desirable properties for optoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Sapphire substrate qubit-based detector for light dark matter search

Harnessing sub-eV energy excitations from light dark matter interaction with a target material is one of the challenges in exploring promising novel materials for dark matter searches. In polar materials like sapphire, dark matter interaction can excite sub-eV optical phonon modes. Furthermore, the anisotropy of sapphire crystal could provide a signature of daily modulation of the dark matter scattering rate, making it a promising target material. We plan to utilize superconducting qubits on a sapphire substrate to take advantage of the excitation of phonons, which scatter and further down-convert to lower-energy phonons. A good fraction of these phonons are expected to reach the qubit superconductor on the substrate and break Cooper pairs. Such a process can cause qubit decoherence, which can be measured using standard qubit readout protocol. In this talk, we describe our ongoing attempt to build such a prototype detector.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Detection of a two-phonon mode in a cuprate superconductor via polarimetric resonant inelastic x-ray scattering

Recent improvements in the energy resolution of resonant inelastic x-ray scattering experiments (RIXS) at the Cu-L 3 edge have enabled the study of lattice, spin, and charge excitations. Here, we report on the detection of a low-intensity signal at 140 meV, twice the energy of the bond-stretching (BS) phonon mode, in the cuprate superconductor Bi 2 ⁢Sr 2 CaCu 2 ⁢O 8+x (Bi-2212). Ultrahigh-resolution polarimetric RIXS measurements allow us to resolve the outgoing polarization of the signal and identify this feature as a two-phonon excitation. Further, here we study the connection between the two-phonon mode and the BS one-phonon mode by constructing a joint density of states toy model that reproduces the key features of the data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Coupling of fully symmetric As phonon to magnetism in Ba(Fe 1-x Au x ) 2 As 2

In this work, we study the coupling of the fully symmetric vibration mode of arsenic atoms to magnetism in a Ba ( Fe 1 - x Au x ) 2 As 2 system by polarization-resolved Raman spectroscopy and neutron diffraction. In this system, there are two phase transitions: a tetragonal-to-orthorhombic structural phase transition at temperature T S and a magnetic phase transition into collinear spin-density wave (SDW) state at temperature T N ( ≤ T S ). T S and T N almost coincide in the pristine compound, whereas they differ by as much as 8 K for compounds with dilute gold substitution for iron. Raman coupling to the A g (As) phonon is forbidden for the X Y scattering geometry in the tetragonal phase above T S , whereas it becomes allowed in the orthorhombic phase below T S : The emerging mode's intensity indicates the lattice orthorhombicity. Furthermore, we find that upon cooling below T S , first, weak A g (As) phonon mode intensity appears in the X Y scattering geometry spectra; however, the mode's intensity is significantly enhanced in the magnetic phase below T N . The A g (As) phonon also shows an asymmetric line shape below T N and an anomalous linewidth broadening upon Au doping. We describe the anomalous behavior of the A g (As) mode in the X Y scattering geometry using a Fano model involving the A g (As) phonon interacting with the B 2 g ( D 4 h )-symmetry-like electron-hole continuum. We conclude that the temperature dependence of light coupling amplitude to the A g (As) phonon follows the evolution of the magnetic order parameter M ( T ) . We propose that the intensity enhancement of the A g (As) phonon in the X Y scattering geometry below T N is due to electronic anisotropy induced by the collinear SDW order parameter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Observation of High-Frequency Transverse Phonons in Metallic Glasses

Here, using inelastic neutron scattering and molecular dynamics simulations on a model Zr-Cu-Al metallic glass, we show that transverse phonons persist well into the high-frequency regime, and can be detected at large momentum transfer. Furthermore, the apparent peak width of the transverse phonons was found to follow the static structure factor. The one-to-one correspondence, which was demonstrated for both Zr-Cu-Al metallic glass and a three-dimensional Lennard-Jones model glass, suggests a universal correlation between the phonon dynamics and the underlying disordered structure. This remarkable correlation, not found for longitudinal phonons, underscores the key role that transverse phonons hold for understanding the structure-dynamics relationship in disordered materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Evolution of charge density wave soft phonon modes in Pd 𝑥 ⁢ErTe 3

Here, we investigated the lattice dynamics of quasi-two-dimensional Pd-intercalated ErTe 3 in relation to its charge-density-wave (CDW) transitions by means of x-ray diffuse and meV-resolution inelastic x-ray scattering. In pristine ErTe 3 , CDW order develops at orthogonal in-plane wave vectors q$^𝑐_1$ =(0,0,0.29) (the 𝑐−CDW ) and q$^𝑎_2 $= (0.31,0,0) (the 𝑎−CDW ), with transition temperatures $𝑇^𝑐_1$ = 270K and $𝑇^𝑎_2$ = 160K, respectively. Remarkably, we observe diffuse x-ray scattering already near the higher transition temperature $𝑇^𝑐_1$ along 𝑎−CDW but at a slightly different wave vector q$^𝑎_1$ = (0.29,0,0). Inelastic x-ray scattering for Pd 0.01 ⁢ErTe 3 shows that a partial phonon softening at q$^𝑎_1$, underscoring the strong competition between ordering tendencies along the nearly equivalent in-plane axes of the orthorhombic lattice. For intercalation levels 𝑥 ≥ 0.02, the 𝑎−CDW state is suppressed. Nevertheless, a similar correlation between phonon softening and diffuse scattering persists along the [100] direction, again observed at q$^𝑎_1$ = (0.29,0,0) and $𝑇^𝑐_1$. These findings suggest that the 𝑎−CDW is fully suppressed for 𝑥 ≥ 0.02, and that the residual diffuse scattering at originates from the partial phonon softening associated with the 𝑐−CDW, reflected by the near equality of the absolute size of q$^𝑐_1$ and q$^𝑎_1$.

Maity, Avishek [Technische Univ. München, Garching↗
DOE OSTI2020

Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN

First-principles calculations of $\textit{e}$-ph interactions are becoming a pillar of electronic structure theory. However, the current approach is incomplete. The piezoelectric (PE) $\textit{e}$-ph interaction, a long-range scattering mechanism due to acoustic phonons in noncentrosymmetric polar materials, is not accurately described at present. Current calculations include short-range $\textit{e}$-ph interactions (obtained by interpolation) and the dipolelike Frölich long-range coupling in polar materials, but lack important quadrupole effects for acoustic modes and PE materials. Here we derive and compute the long-range $\textit{e}$-ph interaction due to dynamical quadrupoles, and apply this framework to investigate $\textit{e}$-ph interactions and the carrier mobility in the PE material wurtzite GaN. In this work, we show that the quadrupole contribution is essential to obtain accurate $\textit{e}$-ph matrix elements for acoustic modes and to compute PE scattering. Our work resolves the outstanding problem of correctly computing $\textit{e}$-ph interactions for acoustic modes from first principles, and enables studies of $\textit{e}$-ph coupling and charge transport in PE materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Occupational disorder as the origin of flattening of the acoustic phonon branches in the clathrate Ba 8 ⁢Ga 16 ⁢Ge 30

In the search for high-performance thermoelectrics, materials such as clathrates have drawn attention due to having both glasslike low phonon thermal conductivity and crystal-like high electrical conductivity. Ba 8 ⁢Ga 16 ⁢Ge 30 (BGG) has a loosely bound guest Ba atom trapped inside rigid Ga-Ge cage structures. Avoided crossings between acoustic phonons and the flat guest atom branches have been proposed to be the source of the low lattice thermal conductivity of BGG. Ga-Ge site disorder with Ga and Ge exchanging places in different unit cells has also been reported. We used time-of-flight neutron scattering to measure the complete phonon spectrum in a large single crystal of BGG and compared these results with predictions of density functional theory to elucidate the effect of the disorder on heat-carrying phonons. Experimental results agreed much better with the calculation assuming the disorder than with the calculation assuming the ordered configuration. Although the atomic masses of Ga and Ge are nearly identical, we found that disorder strongly reduces phonon group velocities, which significantly reduces thermal conductivity. Finally, our work points to a path towards optimizing thermoelectrics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Direct visualization of polaron formation in the thermoelectric SnSe

SnSe is a layered material that currently holds the record for bulk thermoelectric efficiency. The primary determinant of this high efficiency is thought to be the anomalously low thermal conductivity resulting from strong anharmonic coupling within the phonon system. Here we show that the nature of the carrier system in SnSe is also determined by strong coupling to phonons by directly visualizing polaron formation in the material. We employ ultrafast electron diffraction and diffuse scattering to track the response of phonons in both momentum and time to the photodoping of free carriers across the bandgap, observing the bimodal and anisotropic lattice distortions that drive carrier localization. Relatively large (18.7 Å), quasi-one-dimensional (1D) polarons are formed on the 300-fs timescale with smaller (4.2 Å) 3D polarons taking an order of magnitude longer (4 ps) to form. This difference appears to be a consequence of the profoundly anisotropic electron–phonon coupling in SnSe, with strong Fröhlich coupling only to zone-center polar optical phonons. These results demonstrate a high density of polarons in SnSe at optimal doping levels. Strong electron-phonon coupling is critical to the thermoelectric performance of this benchmark material and, potentially, high performance thermoelectrics more generally.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Anharmonic phonons, thermal expansion, and nuclear quantum effects in Zn

The anharmonic behavior of phonons and thermal expansion of hexagonal zinc were studied from 15 to 690 K by inelastic neutron scattering (INS) and ab initio simulations. Phonon spectra were measured for Q-points covering the full Brillouin zone, giving the phonon density of states (DOS) and dispersions along high-symmetry directions. The dispersions were sharp at 15 K, but diffuse intensity was observed at energies above them. The dispersions broadened with temperature T and the diffuse intensity became stronger. This diffuse intensity appeared in all INS measurements and simulations, except for classical molecular dynamics at 15 K. The temperature-dependent effective potential (TDEP) method, which included the nuclear quantum effect from zero-point vibrational dynamics, was used to calculate the free energy and thermal expansion. For T < 100 K nuclear quantum effects were important for obtaining the correct negative thermal expansion, and path integral molecular dynamics (PIMD) was particularly effective for obtaining the negative thermal expansion in the basal plane. A Heisenberg-Langevin model for interacting phonons coupled to a thermal bath was able to reproduce the shape and intensity of the diffuse spectral features.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Phonon density of states in uranium Laves phases UNi 2 and UCo 2

Recent computational work evaluated the phase stability of UCo 2 and UNi 2 in the C14, C15, and C36 Laves phases and reported their computationally determined phonon density of states. To corroborate these computational findings, we report the experimentally determined phonon density of states for UCo 2 and UNi 2 using inelastic neutron scattering at the wide angular-range chopper spectrometer at the Spallation Neutron Source at Oak Ridge National Laboratory. We found excellent agreement between experimental and computational results for UNi 2 and noted that some differences were observed for UCo 2 . Furthermore, by comparing the phonon density of states of UCo 2 with that of other U-bearing Laves phases, we found that UCo 2 showed distinct vibrational properties. From the one-phonon density of states, we calculated the lattice contribution to the specific heat of UNi 2 and UCo 2 . Finally, we bound the electronic contribution to the specific heat in UNi 2 .

Actinides↗
DOE OSTI2020

Light control of surface–bulk coupling by terahertz vibrational coherence in a topological insulator

The demand for disorder-tolerant quantum logic and spin electronics can be met by generating and controlling dissipationless spin currents protected by topology. Dirac fermions with helical spin-locking surface transport offer a way of achieving such a goal. Yet, surface-bulk coupling can lead to strong Dirac electron scattering with bulk carriers and phonons as well as impurities, assisted by such dissipative channel, which results in “topological breakdown”. Here, we demonstrate that coherent lattice vibrations periodically driven by a single-cycle terahertz (THz) pulse can significantly suppress such dissipative channel in topological insulators. This is achieved by reducing the phase space in the bulk available for Dirac fermion scattering into during coherent lattice oscillations in Bi 2 Se 3 . This light-induced suppression manifests as a remarkable transition exclusively in surface transport, absent for bulk, above the THz electric fields for driving coherent phonons, which prolongs the surface transport lifetime. These results, together with simulations, identify the critical role of spin–orbit coupling for the “phase space contraction” mechanism that suppresses the surface-bulk coupling. Imposing vibrational quantum coherence into topological states of matter may become a universal light control principle for reinforcing the symmetry-protected helical transport.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Low spontaneous Brillouin scattering in anti-resonant hollow-core fibers in GHz frequency range

Brillouin light scattering (BLS) is a powerful experimental tool that can be used to gain insights into the fundamental and applied properties of matter, like dispersions of quasiparticles in a solid, as well as their spatiotemporal dynamics. Many applications of light scattering favor the use of optical fibers in place of free-space optics. In this study, we compare the performance of anti-resonant hollow core fibers to that of conventional solid core fused silica fibers for BLS experiments in the GHz frequency range. Conventional fibers are barely suitable for low-noise measurements because of the spontaneous scattering of photons on various phononic modes present in the core and cladding. In the case of the hollow-core fiber, we identify a range of discrete phononic modes and associate them with the various acoustic modes of the structure surrounding the hollow core using finite-element numerical simulations. The measured relative intensity of the spontaneous BLS signal from these modes is orders of magnitude smaller than that of a solid-core fiber, making anti-resonant hollow-core fibers one of the best solutions for the single-mode light guidance for BLS and potentially other low-noise photonic experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Atomic dynamics in 𝑀⁢Cr⁢𝑋 2 (𝑀=Ag, Cu; 𝑋 = S, Se) across magnetic and superionic transitions

Here, a systematic study of atomic dynamics and thermal properties of the family of layered chalcogenide compounds 𝑀⁢Cr⁢𝑋 2 (𝑀= Ag, Cu; 𝑋 = S, Se) was performed, including neutron and x-ray scattering, thermal characterization, and first-principles simulations. In all compounds, we observe a breakdown of specific phonon modes across the superionic phase transition, for phonons whose eigenvectors exhibit large contributions of mobile ions. In particular, the nondispersive portions of transverse acoustic (TA) branches at short-wavelengths and the low-energy optical phonons with large contributions from Ag + or Cu + become severely damped in the superionic phase. However, well-defined quasiparticles persist in the superionic state for long-wavelength TA phonons. In the case of AgCrS 2 , the coupling of lattice dynamics with its antiferromagnetic transition was also investigated. The magnetic ordering couples with the monoclinic–rhombohedral structural transition, and the Cr 3+ spin arrangement strongly affects the phonon dispersions. We qualitatively reproduce the magnetic and nuclear components of the INS measurement for antiferromagnetic AgCrS 2 by combining models of spin-waves and spin-polarized first-principles phonon simulations. Quasielastic magnetic fluctuations persist in the paramagnetic phase up to high temperature, but are clearly distinguished from the nuclear component through their momentum dependence. Finally, we report measurements of the thermal properties of the selenide compounds and find good agreement with our DFT simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hybrid magnon-phonon localization enhances function near ferroic glassy states

Ferroic materials on the verge of forming ferroic glasses exhibit heightened functionality that is often attributed to competing long- and short-range correlations. However, the physics underlying these enhancements is not well understood. The Ni 45 Co 5 Mn 36.6 In 13.4 Heusler alloy is on the edge of forming both spin and strain glasses and exhibits magnetic field–induced shape memory and large magnetocaloric effects, making it a candidate for multicaloric cooling applications. We show using neutron scattering that localized magnon-phonon hybrid modes, which are inherently spread across reciprocal space, act as a bridge between phonons and magnons and result in substantial magnetic field–induced shifts in the phonons, triple the caloric response, and alter phase stability. We attribute these modes to the localization of phonons and magnons by antiphase boundaries coupled to magnetic domains. Because the interplay between short- and long-range correlations is common near ferroic glassy states, our work provides general insights on how glassiness enhances function.

36 MATERIALS SCIENCE↗