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DOE OSTI2014

Phonon self-energy and origin of anomalous neutron scattering spectra in SnTe and PbTe thermoelectrics

The anharmonic lattice dynamics of rock-salt thermoelectric compounds SnTe and PbTe are investigated with inelastic neutron scattering (INS) and first-principles calculations. The experiments show that, surprisingly, although SnTe is closer to the ferroelectric instability, phonon spectra in PbTe exhibit a more anharmonic character. This behavior is reproduced in first-principles calculations of the temperature-dependent phonon self-energy. Our simulations reveal how the nesting of phonon dispersions induces prominent features in the self-energy, which account for the measured INS spectra and their temperature dependence. We establish that the phase-space for three-phonon scattering processes, rather than just the proximity to the lattice instability, is the mechanism determining the complex spectrum of the transverse-optical ferroelectric mode.

first-principles simulations↗

DOE OSTI2018

Evidence of an Improper Displacive Phase Transition in Cd 2 Re 2 O 7 via Time-Resolved Coherent Phonon Spectroscopy

We have used a combination of ultrafast coherent phonon spectroscopy, ultrafast thermometry, and time-dependent Landau theory to study the inversion symmetry breaking phase transition at T c = 200 K in the strongly spin-orbit coupled correlated metal Cd 2 Re 2 O 7 . We establish that the structural distortion at T c is a secondary effect through the absence of any softening of its associated phonon mode, which supports a purely electronically driven mechanism. However, the phonon lifetime exhibits an anomalously strong temperature dependence that decreases linearly to zero near T c . Here, we show that this behavior naturally explains the spurious appearance of phonon softening in previous Raman spectroscopy experiments and should be a prevalent feature of correlated electron systems with linearly coupled order parameters.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Direct Measurement of Anharmonic Decay Channels of a Coherent Phonon

In this paper, we report channel-resolved measurements of the anharmonic coupling of the coherent ${A}_{1g}$ phonon in photoexcited bismuth to pairs of high wave vector acoustic phonons. The decay of a coherent phonon can be understood as a parametric resonance process whereby the atomic displacement periodically modulates the frequency of a broad continuum of modes. This coupling drives temporal oscillations in the phonon mean-square displacements at the ${A}_{1g}$ frequency that are observed across the Brillouin zone by femtosecond x-ray diffuse scattering. Finally, we extract anharmonic coupling constants between the ${A}_{1g}$ and several representative decay channels that are within an order of magnitude of density functional perturbation theory calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Mode-Selective Coupling of Coherent Phonons to the Bi2212 Electronic Band Structure

Cuprate superconductors host a multitude of low-energy optical phonons. Using time- and angle-resolved photoemission spectroscopy, we study coherent phonons in Bi 2 Sr 2 Ca 0.92 Y 0.08 Cu 2 O 8+δ . Sub-meV modulations of the electronic band structure are observed at frequencies of 3.94 ± 0.01 and 5.59 ± 0.06 THz. For the dominant mode at 3.94 THz, the amplitude of the band energy oscillation weakly increases as a function of momentum away from the node. Theoretical calculations allow identifying the observed modes as CuO 2 -derived A 1 g phonons. The Bi- and Sr-derived A 1 g modes which dominate Raman spectra in the relevant frequency range are absent in our measurements. Furthermore, this highlights the mode selectivity for phonons coupled to the near-Fermi-level electrons, which originate from CuO 2 planes and dictate thermodynamic properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Anharmonic Eigenvectors and Acoustic Phonon Disappearance in Quantum Paraelectric SrTiO 3

Pronounced anomalies in the SrTiO 3 dynamical structure factor, S(Q,E), including the disappearance of acoustic phonon branches at low temperatures, were uncovered with inelastic neutron scattering (INS) and simulations. The striking effect reflects anharmonic couplings between acoustic and optic phonons and the incipient ferroelectric instability near the quantum critical point. It is rationalized using a first-principles renormalized anharmonic phonon approach, pointing to nonlinear Ti-O hybridization causing unusual changes in real-space phonon eigenvectors, frequencies, group velocities, and scattering phase space. Lastly, our method is general and establishes how T dependences beyond the harmonic regime, assessed by INS mapping of large reciprocal-space volumes, provide real-space insights into anharmonic atomic dynamics near phase transitions.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Interfacial Electron-Phonon Coupling Constants Extracted from Intrinsic Replica Bands in Monolayer FeSe/SrTiO 3

The observation of replica bands by angle-resolved photoemission spectroscopy has ignited interest in the study of electron-phonon coupling at low carrier densities, particularly in monolayer FeSe/SrTiO 3 , where the appearance of replica bands has motivated theoretical work suggesting that the interfacial coupling of electrons in the FeSe layer to optical phonons in the SrTiO 3 substrate might contribute to the enhanced superconducting pairing temperature. Alternatively, it has also been recently proposed that such replica bands might instead originate from extrinsic final state losses associated with the photoemission process. Here, we perform a quantitative examination of replica bands in monolayer FeSe/SrTiO 3 , where we are able to conclusively demonstrate that the replica bands are indeed signatures of intrinsic electron-boson coupling, and not associated with final state effects. A detailed analysis of the energy splittings and relative peak intensities between the higher-order replicas, as well as other self-energy effects, allows us to determine that the interfacial electron-phonon coupling in the system corresponds to a value of λ=0.19±0.02, providing valuable insights into the enhancement of superconductivity in monolayer FeSe/SrTiO 3 . The methodology employed here can also serve as a new and general approach for making more rigorous and quantitative comparisons to theoretical calculations of electron-phonon interactions and coupling constants.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

First-Principles Phonon Quasiparticle Theory Applied to a Strongly Anharmonic Halide Perovskite

Understanding and predicting lattice dynamics in strongly anharmonic crystals is one of the long-standing challenges in condensed matter physics. Here we propose a first-principles method that gives accurate quasiparticle (QP) peaks of the phonon spectrum with strong anharmonic broadening. On top of the conventional first-order self-consistent phonon (SC1) dynamical matrix, the proposed method incorporates frequency renormalization effects by the bubble self-energy within the QP approximation. We apply the developed methodology to the strongly anharmonic α-CsPbBr 3 that displays phonon instability within the harmonic approximation in the whole Brillouin zone. While the SC1 theory significantly underestimates the cubic-to-tetragonal phase transition temperature (T c ) by more than 50%, we show that our approach yields T c = 404–423 K, in excellent agreement with the experimental value of 403 K. Furthermore, we also demonstrate that an accurate determination of QP peaks is paramount for quantitative prediction and elucidation of phonon linewidth.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

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 OSTI2013

Improved model of optical phonon confinement in silicon nanocrystals

We develop a model for calculating the Raman scattering spectra from phonons confined in for silicon nanocrystals, which is based on the familiar approach taking into account the uncertainty in the quasi-momentum of phonons localized in the nanocrystals. The model is considerably improved by taking into account dispersion of phonons not only in the magnitude of the quasi-momentum, but also in its direction. A significant refinement of the model is also due to the fact that phonon dispersion is calculated using the widely approved Keating model instead of being approximated by empirical expressions as was done in earlier approaches. The calculations based on this model make it possible to determine the sizes of silicon nanocrystals more precisely from analysis of the experimental Raman spectra.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2015

Sub-Poissonian phonon statistics in an acoustical resonator coupled to a pumped two-level emitter

The concept of an acoustical analog of the optical laser has been developed recently in both theoretical and experimental works. We here discuss a model of a coherent phonon generator with a direct signature of the quantum properties of sound vibrations. The considered setup is made of a laser-driven quantum dot embedded in an acoustical nanocavity. The system dynamics is solved for a single phonon mode in the steady-state and in the strong quantum dot—phonon coupling regime beyond the secular approximation. We demonstrate that the phonon statistics exhibits quantum features, i.e., is sub-Poissonian.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Study of Thermal and Coherent A{sub 1g} Phonons in Bismuth Telluride

Totally symmetric A{sub 1g} phonons are studied for the equilibrium and coherent states of a Bi{sub 2}Te{sub 3} lattice. Equilibrium phonons were investigated in the frequency domain by the method of spontaneous Raman scattering, whereas coherent phonons were studied by the method of active femtosecond spectroscopy in the time domain. In the latter case, femtosecond laser pulses were used both for generating and detecting coherent A{sub 1g} phonons having a well-defined phase allowing the selective optical control of the lattice dynamics. A comparison of the results obtained in the frequency and time domains suggests that diagonal and nondiagonal elements of the density matrix of lattice excitations relax with the same characteristic time to the equilibrium and zero values, respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Subterahertz Longitudinal Phonon Modes Propagating in a Lipid Bilayer Immersed in an Aqueous Medium

The properties of subterahertz longitudinal acoustic phonon modes in the hydrophobic region of a lipid bilayer immersed in a compressible viscous aqueous medium are investigated theoretically. An approximate expression is obtained for the Mandelstam–Brillouin components of the dynamic structure factor of a bilayer. The analysis is based on a generalized hydrodynamic model of the “two-dimensional lipid bilayer + three-dimensional fluid medium” system, as well as on known sharp estimates for the frequencies and lifetimes of long-wavelength longitudinal acoustic phonons in a free hydrated lipid bilayer and in water, obtained from inelastic X-ray scattering experiments and molecular dynamics simulations. It is shown that, for characteristic values of the parameters of the membrane system, subterahertz longitudinal phonon-like excitations in the hydrophobic part of the bilayer are underdamped. In this case, the contribution of the viscous flow of the aqueous medium to the damping of a longitudinal membrane mode is small compared with the contribution of the lipid bilayer. Quantitative estimates of the damping ratio agree well with the experimental results for the vibration mode of the enzyme lysozyme in aqueous solution [1]. It is also shown that a coupling between longitudinal phonon modes of the bilayer and relaxation processes in its fluid environment gives rise to an additional peak in the scattering spectrum, which corresponds to a non-propagating mode.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Optical phonons in PbTe/CdTe multilayer heterostructures

The infrared reflection spectra of PbTe/CdTe multilayer nanostructures grown by molecular-beam epitaxy are measured in the frequency range of 20–5000 cm{sup −1} at room temperature. The thicknesses and high-frequency dielectric constants of the PbTe and CdTe layers and the frequencies of the transverse optical (TO) phonons in these structures are determined from dispersion analysis of the spectra. It is found that the samples under study are characterized by two TO phonon frequencies, equal to 28 and 47 cm{sup −1}. The first frequency is close to that of TO phonons in bulk PbTe, and the second is assigned to the optical mode in structurally distorted interface layers. The Raman-scattering spectra upon excitation with the radiation of an Ar{sup +} laser at 514.5 nm are measured at room and liquid-nitrogen temperatures. The weak line at 106 cm{sup −1} observed in these spectra is attributed to longitudinal optical phonons in the interface layers.

36 MATERIALS SCIENCE↗

NASA NTRS2014

Spin Qubits in Germanium Structures with Phononic Gap

We propose qubits based on shallow donor electron spins in germanium structures with phononic gap. We consider a phononic crystal formed by periodic holes in Ge plate or a rigid cover / Ge layer / rigid substrate structure with gaps approximately a few GHz. The spin relaxation is suppressed dramatically, if the Zeeman frequency omegaZ is in the phononic gap, but an effective coupling between the spins of remote donors via exchange of virtual phonons remains essential. If omegaZ approaches to a gap edge in these structures, a long-range (limited by detuning of omegaZ) resonant exchange interaction takes place. We estimate that ratio of the exchange integral to the longitudinal relaxation rate exceeds 10(exp 5) and lateral scale of resonant exchange 0.1 mm. The exchange contribution can be verified under microwave pumping through oscillations of spin echo signal or through the differential absorption measurements. Efficient manipulation of spins due to the Rabi oscillations opens a new way for quantum information applications.

Qubit↗

DOE OSTI2023

Phonon Hall Viscosity of Ionic Crystals

When time-reversal symmetry is broken, the low-energy description of acoustic lattice dynamics allows for a dissipationless component of the viscosity tensor, the phonon Hall viscosity, which captures how phonon chirality grows with the wave vector. In this work, we show that, in ionic crystals, a phonon Hall viscosity contribution is produced by the Lorentz forces on moving ions. We calculate typical values of the Lorentz force contribution to the Hall viscosity using a simple square lattice toy model, and we compare it with literature estimates of the strengths of other Hall-viscosity mechanisms.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Phonon‐Dominated Energy Transport in Purely Metallic Heterostructures

Abstract Ultrafast X‐ray diffraction is used to quantify the transport of energy in laser‐excited nanoscale gold–nickel (Au–Ni) bilayers. Electron transport and efficient electron–phonon coupling in Ni convert the laser‐deposited energy in the conduction electrons within a few picoseconds into a strong non‐equilibrium between hot Ni and cold Au phonons at the bilayer interface. Modeling of the subsequent equilibration dynamics within various two‐temperature models confirms that for ultrathin Au films, the thermal transport is dominated by phonons instead of conduction electrons because of the weak electron–phonon coupling in Au.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Semiconductor Thermal and Electrical Properties Decoupled by Localized Phonon Resonances

Abstract Thermoelectric materials convert heat into electricity through thermally driven charge transport in solids or vice versa for cooling. To compete with conventional energy‐conversion technologies, a thermoelectric material must possess the properties of both an electrical conductor and a thermal insulator. However, these properties are normally mutually exclusive because of the interconnection between scattering mechanisms for charge carriers and phonons. Recent theoretical investigations on sub‐device scales have revealed that nanopillars attached to a membrane exhibit a multitude of local phonon resonances, spanning the full spectrum, that couple with the heat‐carrying phonons in the membrane and cause a reduction in the in‐plane thermal conductivity, with no expected change in the electrical properties because the nanopillars are outside the pathway of voltage generation and charge transport. Here this effect is demonstrated experimentally for the first time by investigating device‐scale suspended silicon membranes with GaN nanopillars grown on the surface. The nanopillars cause up to 21% reduction in the thermal conductivity while the power factor remains unaffected, thus demonstrating an unprecedented decoupling in the semiconductor's thermoelectric properties. The measured thermal conductivity behavior for coalesced nanopillars and corresponding lattice‐dynamics calculations provide evidence that the reductions are mechanistically tied to the phonon resonances. This finding paves the way for high‐efficiency solid‐state energy recovery and cooling.

Spann, Bryan T.↗

DOE OSTI2025

Broadband phonon production from axion absorption

We show that axion dark matter in the range meV ≲ m a ≲ 100 meV can incoherently excite phonons in crystal targets with unpolarised nuclear spins. This can occur through its coupling to nuclear spins and/or through its induced time-dependent electric dipole moment in nuclei. Due to the random orientation of the nuclear spins, translation symmetry is broken in the phonon effective theory, allowing axion absorption to create phonons with unrestricted momentum. The absorption rate is therefore proportional to the phonon density of states, which generically has support across a wide range of energies, allowing for a broadband detection scheme. We calculate the absorption rate for solid H 2 , D 2 , Al 2 O 3 , GaAs, H 2 O, D 2 O, Be and Li 2 O, and find that materials containing light, non-zero spin nuclei are the most promising. The predicted rates for the QCD axion are of the order of a few events / 10 kg-year exposure, setting an ambitious target for the required exposure and background suppression.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗