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At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

First-principles electron-phonon interactions and polarons in the parent cuprate La 2 CuO 4

Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to strong electron-phonon ( e -ph) coupling and broad photoemission spectra. Yet, the microscopic origin of this behavior is not fully understood. Here, we study e -ph interactions and polarons in a prototypical parent (undoped) cuprate, La 2 CuO 4 (LCO), by means of first-principles calculations. Leveraging parameter-free Hubbard-corrected density functional theory, we obtain a ground state with the band gap and Cu magnetic moment in nearly exact agreement with experiments. This enables a quantitative characterization of e -ph interactions. Our calculations reveal two classes of longitudinal optical (LO) phonons with strong e -ph coupling to hole states. These modes consist of bond stretching and bond bending in the Cu-O plane as well as vibrations of apical O atoms. The hole spectral functions, obtained with a cumulant method that can capture strong e -ph coupling, exhibit broad quasiparticle peaks with a small spectral weight ( Z ≈ 0.25 ) and pronounced LO-phonon sidebands characteristic of polaron effects. Our calculations predict features observed in photoemission spectra, including a 40-meV peak in the e -ph coupling distribution function not explained by existing models. These results show that the universal strong e -ph coupling found experimentally in doped lanthanum cuprates is also present in the parent compound, and elucidate its microscopic origin. Published by the American Physical Society 2025

Chang, Benjamin K. (ORCID:0000000313049324)↗
DOE OSTI2026

Integration of Silica in G4CMP for Phonon Simulations: Framework and Tools for Material Integration

Superconducting detectors with sub-eV energy resolution have demonstrated success setting limits on Beyond the Standard Model (BSM) physics due to their unique sensitivity to low-energy events. G4CMP, a Geant4-based extension for condensed matter physics, provides a comprehensive toolkit for modeling phonon and charge dynamics in cryogenic materials. This paper introduces a technical formalism to support the superconducting qubit and low-threshold detector community in implementing phonon simulations in custom materials into the G4CMP. As a case study, we present the results of a detailed analysis of silica phonon transport properties relevant for simulating substrate backgrounds in Beryllium Electron capture in Superconducting Tunnel junctions (BeEST)-style experiments using G4CMP. Additionally, Python-based tools were developed to aid users in implementing their own materials and are available on the G4CMP repository.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Lead halide perovskites: Crystal-liquid duality, phonon glass electron crystals, and large polaron formation

Lead halide perovskites have been demonstrated as high performance materials in solar cells and light-emitting devices. These materials are characterized by coherent band transport expected from crystalline semiconductors, but dielectric responses and phonon dynamics typical of liquids. This “crystal-liquid” duality implies that lead halide perovskites belong to phonon glass electron crystals, a class of materials believed to make the most efficient thermoelectrics. We show that the crystal-liquid duality and the resulting dielectric response are responsible for large polaron formation and screening of charge carriers, leading to defect tolerance, moderate charge carrier mobility, and radiative recombination properties. Large polaron formation, along with the phonon glass character, may also explain the marked reduction in hot carrier cooling rates in these materials.

14 SOLAR ENERGY↗
DOE OSTI2024

Evidence for phonon hardening in laser-excited gold using x-ray diffraction at a hard x-ray free electron laser

Studies of laser-heated materials on femtosecond timescales have shown that the interatomic potential can be perturbed at sufficiently high laser intensities. For gold, it has been postulated to undergo a strong stiffening leading to an increase of the phonon energies, known as phonon hardening. Despite efforts to investigate this behavior, only measurements at low absorbed energy density have been performed, for which the interpretation of the experimental data remains ambiguous. By using in situ single-shot x-ray diffraction at a hard x-ray free-electron laser, the evolution of diffraction line intensities of laser-excited Au to a higher energy density provides evidence for phonon hardening.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Influence of the Diagonal and Off-Diagonal Electron–Phonon Interactions on the Formation of Local Polarons and Their Band Structure in Materials with Strong Electron Correlations

For systems with strong electron correlations and strong electron–phonon interaction, we analyze the electron–phonon interaction in local variables. The effects of the mutual influence of electron–electron and electron–phonon interactions that determine the structure of local Hubbard polarons are described. Using a system containing copper–oxygen layers as an example, we consider the competition between the diagonal and off-diagonal interactions of electrons with the breathing mode as the polaron band structure is formed within a corrected formulation of the polaron version of the generalized tight-binding method. The band structure of Hubbard polarons is shown to depend strongly on the temperature due to the excitation of Franck–Condon resonances. For an undoped La{sub 2}CuO{sub 4} compound we have described the evolution of the band structure and the spectral function from the hole dispersion in an antiferromagnetic insulator at low temperatures with the valence band maximum at point (π/2, π/2) to the spectrum with the maximum at point (π, π) typical for the paramagnetic phase. The polaron line width at the valence band top and its temperature dependence agree qualitatively with angle-resolved photoemission spectroscopy for undoped cuprates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Specific Heat and Phonon Transport in Er-Containing Rare-Earth–Aluminum Garnets at Liquid-Helium Temperatures

The temperature dependences of the specific heat and the transport characteristics of thermal-frequency phonons in single crystals of the solid solutions of rare-earth aluminum garnets are studied at liquid-helium temperatures in the presence of Schottky-type low-energy excitations. The kinetic characteristics of phonons as functions of the solid solution composition are measured. The relation between the kinetic and thermophysical characteristics of the material in the solid solutions of rare-earth aluminum garnets is analyzed under conditions of a nonstationary process and the spatial inhomogeneity caused by the coordinate dependence of the state of low-energy excitations. The thermalization conditions in the nonequilibrium phonon–low-energy excitation system are estimated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Ultrafast dynamics of electron-phonon coupling in a metal

In the past decade, the advent of time-resolved spectroscopic tools has provided a new ground to explore fundamental interactions in solids and to disentangle degrees of freedom whose coupling leads to broad structures in the frequency domain. Here, time- and angle-resolved photoemission spectroscopy (tr-ARPES) has been utilized to directly study the relaxation dynamics of a metal in the presence of electron-phonon coupling. The effect of photo-excitations on the real and imaginary part of the self-energy as well as the time scale associated with different recombination processes are discussed. In contrast with a theoretical model, the phonon energy does not set a clear scale governing quasiparticle dynamics, which is also different from the results observed in a superconducting material. These results point to the need for a more complete theoretical framework to understand electron-phonon interaction in a photo-excited state.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Determining the electron-phonon coupling strength from Resonant Inelastic X-ray Scattering at transition metal L-edges

We show that high-resolution Resonant Inelastic X-ray Scattering (RIXS) provides direct, element-specific and momentum-resolved information on the electron-phonon (e-p) coupling strength. Our theoretical analysis indicates how the e-p coupling can be extracted from RIXS spectra by determining the differential phonon scattering cross-section. An alternative manner to extract the coupling is to use the one- and two-phonon loss ratio, which is governed by the e-p coupling strength and the core-hole lifetime. This allows the determination of the e-p coupling on an absolute energy scale.

Ament, L. J.P.↗
DOE OSTI2020

Plasmon-phonon coupling between mid-infrared chiral metasurfaces and molecular vibrations

Plasmon-phonon coupling between metamaterials and molecular vibrations provides a new path for studying mid-infrared light-matter interactions and molecular detection. So far, the coupling between the plasmonic resonances of metamaterials and the phonon vibrational modes of molecules has been realized under linearly polarized light. Here, mid-infrared chiral plasmonic metasurfaces with high circular dichroism (CD) in absorption over 0.65 in the frequency range of 50 to 60 THz are demonstrated to strongly interact with the phonon vibrational resonance of polymethyl methacrylate (PMMA) molecules at 52 THz, under both left-handed and right-handed circularly polarized (LCP and RCP) light. The mode splitting features in the absorption spectra of the coupled metasurface-PMMA systems under both circular polarizations are studied in PMMA layers with different thicknesses. The relation between the mode splitting gap and the PMMA thickness is also revealed. The demonstrated results can be applied in areas of chiral molecular sensing, thermal emission, and thermal energy harvesting.

42 ENGINEERING↗
DOE OSTI2022

The importance of phonon spectrum measurements for accurate prediction of thermal scattering laws [Slides]

Although approximate phonon spectra (e.g. Debye model) are sufficient to reproduce integral quantities (e.g. total INS cross section) in reasonable agreement with the measured data, more accurate phonon spectra are needed to achieve agreement with the differential data. SANS component is essential for reproducing the total scattering cross section; this is the case for nanodiamonds and other materials where SANS components are present (such as porous materials like nuclear graphite). A format proposal for SANS data in ENDF or GNDS is needed. Therefore, differential (e.g. phonon spectrum) and integral (e.g. total cross section) measurements are necessary in the process of creating an ENDF evaluation. We have successfully developed a method by which ENDF evaluations can be directly compared to the relevant experimentally measured quantities. INS experiments at SNS, ILL, ISIS, and, in the future, ESS, as well as total cross section measurements at the VESUVIO instrument at ISIS, are accessible through user programs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Toward a DM Search with Phonon-Mediated MKID Devices at NEXUS

To continue the search for dark matter (DM) into the sub-GeV mass range, the development and characterization of new detectors with sub-eV thresholds is critical. Microwave Kinetic Inductance Detectors (MKIDs) offer an attractive architecture for novel microcalorimeters with the requisite energy resolution and threshold for probing DM down to the fermionic thermal relic mass limit of a few keV. A phonon-sensitive MKID device featuring an aluminum resonator patterned onto a silicon substrate has been operating at the NEXUS low-background facility at Fermilab for characterization and evaluation of its efficacy for a dark matter search. Currently, our estimate of the energy resolution of this device is limited by the efficiency for phonons produced via particle interactions in the substrate to propagate to the superconductor and break Cooper pairs. In this poster, I will present our constraints on the substrate-superconductor coupling and the progress on an absolute energy calibration performed by exposing the rear of the substrate to a pulsed source of 470 nm photons. I will also review the current status and next steps of the phonon-mediated MKID effort at Fermilab.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Kinetic Inductance Phonon-Mediated Detectors for Dark Matter: R&D at NEXUS

Superconducting thin films have long been used as phonon sensors, particularly in the field of dark matter (DM) direct detection, due to the meV-scale Cooper-pair binding energy. A novel class of these detectors based on microwave kinetic inductance detectors, dubbed Kinetic Inductance Phonon-Mediated Detectors (KIPMDs), offers an attractive architecture for microcalorimeters to probe DM down to the fermionic thermal relic mass limit of a few keV. Such a device featuring an aluminum resonator patterned onto a silicon substrate was operated at the NEXUS low-background facility at Fermilab for characterization and evaluation of its efficacy for a dark matter search. With this device we have demonstrated a resolution on the energy absorbed by the superconductor of 2.5 eV, a factor of two better than current state-of-the-art. In this talk, I will present our measurement of the energy resolution and phonon collection efficiency performed by exposing the bare substrate to a pulsed source of 470 nm photons. I will also discuss the path forward to obtaining in these devices the sub-eV resolution required to test the “Freeze-in” class of DM models. Finally, I will review other complementary efforts in our group to develop a superconducting qubit-based low-threshold detector.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Effective Polarizability in Near-Field Microscopy of Phonon-Polariton Resonances

We investigate the resonant characteristics of planar surfaces and distinct edges of structures with the excitation of phonon-polaritons. We analyze two materials supporting phonon-polariton excitations in the mid-infrared spectrum: silicon carbide, characterized by an almost isotropic dielectric constant, and hexagonal boron nitride, notable for its pronounced anisotropy in a spectral region exhibiting hyperbolic dispersion. We formulate a theoretical framework that accurately captures the excitations of the structure involving phonon-polaritons, predicts the response in scattering-type near-field optical microscopy, and is effective for complex resonant geometries where the locations of hot spots are uncertain. We account for the tapping motion of the probe, perform analysis for different heights of the probe, and demodulate the signal using a fast Fourier transform. Using this Fourier demodulation analysis, we show that light enhancement across the entire apex is the most accurate characteristic for describing the response of all resonant excitations and hot spots. We demonstrate that computing the demodulation orders of light enhancement in the microscope probe accurately predicts its imaging.

Chemistry↗
NASA NTRS1992

The role of engineered materials in superconducting tunnel junction X-ray detectors - Suppression of quasiparticle recombination losses via a phononic band gap

An engineered structure is proposed that can alleviate quasi-particle recombination losses via the existence of a phononic band gap that overlaps the 2-Delta energy of phonons produced during recombination of quasi-particles. Attention is given to a 1D Kronig-Penny model for phonons normally incident to the layers of a multilayered superconducting tunnel junction as an idealized example. A device with a high density of Bragg resonances is identified as desirable; both Nb/Si and NbN/SiN superlattices have been produced, with the latter having generally superior performance.

Rippert, Edward D.↗
NASA NTRS1999

Fine Structure of the Low-Frequency Raman Phonon Bands of Single-Wall Carbon Nanotubes

The Raman spectra of singled-wall carbon nanotubes (SWNT) produced by laser and are process were studied between 5 and 500 kappa. The line width vs. temperature dependence of the low-frequency Raman bands between 150 and 200/ cm deviates from that expected for phonon decay through phonon-phonon scattering mechanism. The experimental results and their analysis provided convincing evidence that each of the low-frequency Raman lines is a superposition of several narrower Raman lines corresponding to tubes of nearly the same diameter. The application of Raman spectroscopy to probe the distribution of SWNT by both diameter and chirality is discussed.

Iliev, M. N.↗
DOE OSTI2018

Tunable infrared reflectance by phonon modulation

The present invention pertains to the use of mobile coherent interfaces in a ferroelectric material to interact with optical phonons and, ultimately, to affect the material's optical properties. In altering the optical phonon properties, the optical properties of the ferroelectric material in the spectral range near-to the phonon mode frequency can dramatically change. This can result in a facile means to change to the optical response of the ferroelectric material in the infrared.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Hybrid phonon-enhanced optical absorbers and emitters

A semiconductor optical device is comprised of a phonon donating material structurally connected to an indirect bandgap material to improve absorption and emission of light in the indirect bandgap material. An excitation energy source provides excitation radiation to the semiconductor optical device to excite electrons in the semiconductor optical device. Phonons from the phonon donating material present in the indirect bandgap material provide a mechanism for increased rates of electron-hole generation and recombination, and electrical leads provide an electrical connection to the semiconductor optical device.

Husko, Chad↗
DOE OSTI2023

Phonon-informed Neural Thermal Scattering (NeTS) Optimization for Crystalline Graphite and Beryllium Metal

Fast neutrons born from fission lose energy through scattering interactions in the process of slowing-down. As neutrons thermalize to the order of $k$ $b$ $T$ (where $k$ $b$ is the Boltzmann constant, and $T$ is the temperature of the medium), their de Broglie wavelength and energy approaches the order of inter-atomic spacing and quantized lattice vibrations, i.e., phonons. At thermal energies, the thermal scattering law (TSL), i.e., $S$($α, β$), captures crystal binding contributions to the total reaction rate, or cross section. This dimensionless material property describes the energy ($β$) and momentum ($α$) exchanges available in a medium. Currently, $S$($α, β$) is evaluated in the Full Law Analysis Scattering System Hub (FLASSH) code for discrete inputs and stored as ENDF/B File 7 for 0-phonon elastic (MT 2) and n-phonon inelastic (MT 4) processes. Further processing recasts $S$($α, β$) into cumulative distribution functions for sampling post-collision scattering kinematics. In practice, interpolation schemes are employed to access data between tabulated values. An improvement to this juncture of the nuclear data pipeline is supplying cross sections on-the-fly (OTF), as has been developed for the un-resolved resonance region to minimize non-physical interpolation errors. This capability may improve simulation accuracy for accident and transient analyses, where rapidly varying changes in temperature and pressure are difficult to predict beforehand. To do so, deep artificial neural networks (ANNs) can be employed which collapse non-linear, complex data into a lightweight dictionary of neural weights and biases. This has been successfully demonstrated for the hydrogen in light water $S$($α, β$) dataset in the form of a Neural Thermal Scattering (NeTS) module. In this work, the NeTS framework is extended to consider the impact of material-dependent dynamical features on optimal neural pre-processing and architecture design decisions, such as number of neurons per hidden layer, residual skip connections and neural depth. New NeTS modules for crystalline graphite and beryllium metal illuminate a novel correlation between dynamical nonlinearity and optimal neural parametrization when deploying $S$($α, β$) on-the-fly.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗