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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Ultrafast-induced coherent acoustic phonons in the two-dimensional magnet CrSBr

Magnetism in two-dimensional (2D) van der Waals (vdW) crystals offers promising new directions for low-dimensional physics and devices. In this work, mega-electron volt (MeV) ultrafast electron diffraction was employed to investigate the ultrafast atomic dynamics of a novel, 2D vdW magnetic single-crystal CrSBr. Femtosecond (fs) optical pump pulses excited non-equilibrium atomic displacements shown to be coherent acoustic phonons (CAPs). Phonon frequencies were extracted by analyzing oscillations of different Bragg peak (BP) intensities and were determined to be GHz acoustic disturbances that propagated as strain waves. Phonon modes exhibit anisotropy with respect to the a and b crystal axes. Subharmonic phonon frequencies were also observed, and this provided a signature of nonlinear oscillatory coupling between the laser-induced pumping phonon frequency and secondary phonon frequencies. Thus, CrSBr was found to serve as a nonlinear phononic frequency converter. The ultrafast time dependence of the Bragg intensity was simulated by incorporating an oscillating deviation parameter ansatz into expressions for the dynamical scattering intensity yielded excellent modeling of the ultrafast structural dynamics of the photo-excited 2D crystal. Our work provides a foundation for exploring how fs light pulses can influence phonon dynamics in materials with strong spin-lattice coupling. These results suggest that CAPs can match the magnon frequencies and show the promise of CrSBr for use in optical-to-microwave transducers and phononic devices.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Heat conduction in magnetic insulators via hybridization of acoustic phonons and spin-flip excitations

We present a comprehensive study on the longitudinal magnetothermal transport in a paramagnetic effective spin-1/2 magnetic insulator CsYbSe 2 , by introducing a minimal model requiring only Zeeman splitting and magnetoelastic coupling. We use it to argue that hybridized excitations—formed from acoustic phonons and localized spin-flip-excitations across the Zeeman gap of the crystal electric field ground doublet—are responsible for a nonmonotonic field dependence of longitudinal thermal conductivity. Beyond highlighting a starring role for phonons, our results raise the prospect of universal magnetothermal transport phenomena in paramagnetic insulators that originate from simple features shared across many systems. Published by the American Physical Society 2025

Pocs, Christopher A.↗
DOE OSTI2025

Correlated dynamic disorder, octahedral tilts, and acoustic phonon softening in CsSnBr 3 and CsPbBr 3

Metal halide perovskites (MHPs) have emerged as highly promising materials for optoelectronic applications, with all-inorganic MHPs presenting enhanced stability compared to their hybrid counterparts. Here, in this study, we investigate the atomic dynamics and structural fluctuations in single crystals of CsSnBr⁢ 3 and CsPbBr⁢ 3 through systematic inelastic neutron scattering (INS) measurements as a function of temperature. Our experiments are compared with first-principle simulations, augmented with large-scale molecular dynamics modeling, based on machine-learned neural network potentials. Through both INS and simulations, we find quasi-elastic diffuse rods in reciprocal space in both compounds, originating from fluctuating planar domains featuring correlated tilts of Br octahedron. The diffuse rods exhibit a slow, overdamped dynamic process, modulated across 𝑸 space, reflecting the strong lattice anharmonicity of the inorganic framework. We do not find evidence for dynamic off-centering of the Sn 2+ ions besides phonon vibrations at the center of the Br octahedron. These results offer valuable insights into the unusual anharmonic atomic dynamics and intricate correlated structural distortions in MHPs, which will be critical for rationalizing and further tailoring their thermal and optoelectronic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Incommensurate Transverse Peierls Transition and Signature of Chiral Charge Density Wave in EuAl 4

In one-dimensional quantum materials, electrons and lattices can undergo a Peierls transition, a translational symmetry-breaking instability traditionally understood through electron coupling to longitudinal acoustic phonons. Recently, this paradigm has been revised in topological semimetals, where transverse acoustic phonons couple to p-orbital electrons, giving rise to a transverse Peierls transition. Importantly, transverse Peierls transition-induced distortions can further break mirror or inversion symmetries, producing nematic or chiral charge density waves. Here, we report the experimental identification of an incommensurate transverse Peierls transition in EuAl 4 . Using meV-resolution inelastic x-ray scattering, we observe complete softening of a transverse acoustic phonon upon cooling, while the longitudinal acoustic mode remains unaffected. First-principles calculations reveal that the transverse Peierls transition wavevector coincides with a charge susceptibility peak connecting nested Dirac bands. Second harmonic generation confirms mirror symmetry breaking, supporting a chiral charge density wave stabilized by the transverse Peierls transition.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Injection Locking of Gigahertz‐Frequency Surface Acoustic Wave Phononic Crystal Oscillator

Low-noise gigahertz (GHz) frequency sources are essential for applications in signal processing, sensing, and telecommunications. Surface acoustic wave (SAW) resonator-based oscillators offer compact form factors and low-phase noise due to their short mechanical wavelengths and high-quality (Q) factors. However, their small footprint makes them vulnerable to environmental variation, resulting in their poor long-term frequency stability. Injection locking is widely used to suppress frequency drift of lasers and oscillators by synchronizing to an ultra-stable reference. Here, injection locking of a 1-GHz SAW phononic-crystal oscillator is demonstrated, achieving 40-dB phase noise reduction at low offset frequencies and unperturbed low noise at large offset frequencies. Compared to a free-running SAW oscillator, which typically exhibits frequency drifts of several hundred hertz over minutes, the injection-locked oscillator reduces the frequency deviation to below 0.35 Hz. The locking range and oscillator dynamics is also investigated in the injection pulling region. The demonstrated injection-locked SAW oscillator could find applications in high-performance portable telecommunications and sensing systems.

injection locking↗
DOE OSTI2026

Reverse phonon thermal flux from an applied electric field

In the phenomenon known as electron drag, a phonon thermal flux is established in a conducting crystal by an electric field applied under isothermal conditions through directed transfer of quasimomentum from the electronic charge current to the phonon subsystem. Prior understanding of this phenomenon involves a thermal current composed of low-frequency acoustic phonons that is in the same direction as the charge current. This results in an increase of the Peltier thermopower. Here, we show that it is also possible to establish a phonon thermal current that is in the opposite direction to the charge current, which we refer to as a reverse phonon thermal flux. We demonstrate this behavior both through a simple qualitative model and through first-principles calculations performed for three materials: p-type 𝜃-TaN, n-type BAs, and n-type Si. The reverse phonon flux is shown to arise through intervalley electron-phonon scattering processes involving high-frequency acoustic phonons. Unlike n-BAs and n-Si, the combined features in the band structure and phonon dispersions of p-type 𝜃-TaN promote a particularly large reverse phonon thermal flux comparable in magnitude to the oppositely directed thermal flux from low-frequency phonons. Finally, this work highlights a previously unrecognized behavior in the coupled electron-phonon system and advances our understanding of the rich physics of transport in solids.

lattice dynamics↗
DOE OSTI2026

Atomically Resolved Acoustic Dynamics Coupled with Magnetic Order in a Van der Waals Antiferromagnet

Magnetoelastic coupling in van der Waals (vdW) magnetic materials enables a unique interplay between the spin and lattice degrees of freedom. Characterizing the elastic responses with atomic and femtosecond resolution across the magnetic transition is essential for guiding the design of magnetically tunable actuators and strain-mediated spintronic devices. Here, ultrafast X-ray diffraction employed at a free-electron laser reveals that the atomic displacements, wave vectors, and dispersion relations of acoustic phonon modes in a vdW antiferromagnet FePS3 are coupled with the magnetic order, by tracking both in-plane and out-of-plane Bragg peaks upon optical excitation across the Néel temperature (TN). One transverse mode shows that a quasi-out-of-plane atomic displacement undergoes a significant directional change across TN. Its quasi-in-plane wave vector is derived by comparing the measured sound velocity and the first-principles calculations. The other transverse mode is an interlayer shear acoustic mode whose amplitude is strongly enhanced in the antiferromagnetic phase, exhibiting eight times stronger amplitude than the longitudinal acoustic mode below TN. The atomically resolved characterization of acoustic phonon dynamics that couple with magnetic ordering opens opportunities for harnessing unique magnetoelastic coupling in vdW magnets on ultrafast timescales.

coherent acoustic phonons↗
DOE OSTI2025

Lattice Anisotropy-Driven Reduction of Phonon Velocities in Black Phosphorus

Phonon dynamics and transport determine how heat is utilized and dissipated in materials. In 2D systems for optoelectronics and thermoelectrics, the impact of nanoscale material structure on phonon propagation is central to controlling thermal conduction. Here, we directly observe in-plane coherent acoustic phonon propagation in black phosphorus (BP) using ultrafast electron microscopy. We identify a significant reduction of the group velocities in directions intermediate to the armchair and zigzag lattice directions. Using a machine learning-based model with an >8000 atom supercell, we find that this slowing results from the mixing of in-plane transverse and longitudinal acoustic phonons and is independent of broken symmetries of edge reconstructions. In conclusion, this work demonstrates how coherent phonon transport is sensitive to propagation direction in the lattice plane.

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

Phonon dynamics in quantum spin liquid and valence bond crystal states in the barlowite family of kagome magnets

The barlowite [Cu 4 ⁢(OD) 6⁢ FBr] family of materials is characterized by antiferromagnetic spin-1/2 kagome layers and are believed to host interesting ground states of quantum magnetism. Substituting the interlayer sites with zinc ions yields Zn-barlowite (Zn 𝑥 ⁢Cu 4−𝑥 ⁢(OD) 6 ⁢FBr, 𝑥 ≈ 0.80) which is a strong candidate to have a quantum spin liquid (QSL) state. Experimentally distinguishing between valence bond crystal (VBC) and QSL states in the absence of magnetic ordering can prove challenging as both states exhibit similar average spin-spin correlations. Using high-resolution inelastic x-ray scattering with 1.4 meV energy resolution, we probe acoustic phonons in these structurally similar materials at various temperatures. Our measurements uncover robust differences possibly driven by different spin-phonon physics in VBC and QSL states, particularly at the 𝑀-point Brillouin zone boundary. Over a large 𝑇=[15,200]⁢ K temperature range, where neither material undergoes magnetic ordering nor a structural transition, we observe phonon softening in Zn-barlowite in contrast to a hardening of the same phonon in barlowite. Further, these results indicate that acoustic phonons in the barlowite system can be used to study and possibly distinguish between QSL and disordered VBC states in quantum magnets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Investigation of Low-Energy Lattice Dynamics and Their Role in Superionic Na Diffusion and Ultralow Thermal Conductivity of Na 3 PSe 4 as a Solid-State Electrolyte

The atomic dynamics of Na 3 PSe 4 were investigated using a combination of neutron scattering experiments and ab initio and machine-learned molecular dynamics simulations to probe the interplay of fast ionic diffusion with atomic vibrations (phonons) of the host lattice. Our results reveal the existence of low-energy vibrational modes, simultaneously involving motions of Na + ions and framework polyanion subunits, and show that these modes become strongly overdamped in the superionic regime as they couple with the Na + hopping process. In particular, the Na+ migration energy landscape is strongly impacted by low-energy phonons derived from a soft acoustic branch of the host lattice, which modulates the diameter of the Na + diffusion channel at the bottleneck. We find that an additional factor for the enhanced Na + conductivity in Na 3 PSe 4 is the presence of Na-vacancies, which also affect the low-frequency dynamics and thermal vibration amplitudes, pointing to an interplay between Na + vacancies and host dynamics, jointly enhancing ionic diffusivity. Finally, we investigate the origin of ultralow thermal conductivities in Na 3 PSe 4 and Na 3 PS 4 using Green–Kubo simulations and find that low-energy acoustic phonon modes of the overall crystal framework provide a dominant contribution to the thermal conductivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Momentum-Resolved Direct Observation of Chiral Phonons in Elemental Tellurium

Chiral phonons carry finite phonon angular momentum, yet their momentum-resolved behavior in acoustic branches remains largely unexplored. In this work, we report the direct detection of chiral acoustic phonons in elemental Te. Through a combination of high-energy-resolution inelastic x-ray scattering experiments and atomistic modeling, we confirm that longitudinal acoustic modes develop pronounced circular atomic motion by mixing with transverse modes. Our results establish a direct link between unexpected scattering intensity in nominally forbidden geometries and circular phonons, offering a framework for characterizing momentum-resolved phonon chirality and highlighting the emergence of intrinsic phonon angular momentum in acoustic branches.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Crystalline Order Yet Glass-Like Heat Transport Driven by Hidden Local Distortions as the Structural Origin of Ultralow Thermal Conductivity in AgErTe 2

Given their rich chemical diversity and the interplay among the p-, d-, and f-orbitals of chalcogens, transition metals, and lanthanides, respectively, rare-earth transition-metal chalcogenides exhibit a wide variety of structural, magnetic, and transport phenomena. As a result, they form a particularly appealing platform for investigating structure–property relationships, emergent electronic and magnetic behaviors, and thermal transport. Here we investigate AgErTe 2 as a model system to understand phonon-glass behavior in ordered crystalline solids, which establishes the design principles for thermal barrier coatings and next-generation thermoelectrics. The local bonding asymmetry and lattice softness suppress the inherently low lattice thermal conductivity, resembling the characteristics of amorphous materials. This suppression is significantly influenced by local off-centering of Ag atoms, which breaks lattice periodicity while maintaining global crystallinity. The presence of antibonding states just below the Fermi level, arising from Ag 4d and Te 5p orbital interactions, leads to lattice softening and destabilizes ideal tetrahedral coordination, resulting in a pseudo Jahn–Teller distortion. Furthermore, the coexistence of weaker, more polarizable Ag–Te bonds and stronger Er–Te bonds creates a complex vibrational landscape enriched with low-frequency modes and enhanced phonon scattering. A pronounced disparity in interatomic force constants gives rise to highly localized, low-energy optical phonons linked to Ag rattling. These flat vibrational modes exhibit strong coupling with transverse acoustic phonons, resulting in ultrashort phonon lifetimes and mean free paths approaching interatomic distances. These features collectively enhance phonon scattering across a broad range of length and energy scales. This work offers a framework for engineering suppressed thermal conductivity in crystalline systems without the introduction of alloying elements.

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

Phonon lifetimes and mode softening in cubic Cs 2 AgBiBr 6

Metal halide perovskites (MHPs) have emerged as noteworthy candidates for photovoltaic applications in recent years. Their high power-conversion efficiency is largely attributed to the structure-function relationship, which is not well understood. In this study, we examine the low-frequency phonons of the double perovskite Cs 2 AgBiBr 6 using neutron inelastic scattering. We find that the acoustic phonon lifetimes decrease from 16 to 3 ps along Γ to X, which is indicative of significant anharmonicity that contributes to the ultralow thermal conductivity. Additionally, we observe a linear temperature dependence of the square of the zone-center soft optical phonon energy, which is consistent with a weakly first-order displacive cubic-tetragonal structural phase transition. These results provide a deeper understanding of the lattice dynamics and phase transitions in MHPs as well as the effects of anharmonicity by comparison with prototypical hybrid organic-inorganic MHPs, (CH 3 NH 3 ) PbX 3 (X = Br, I).

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

Weak phonon coupling to nematic quantum critical mode in BaFe 2 ⁢(As 1−𝑥 ⁢P 𝑥 ) 2

Here, in this work, we investigate the softening of the in-plane transverse acoustic phonon driven by electronic nematicity in BaFe 2 ⁢(As 1−𝑥 ⁢P 𝑥 ) 2 using inelastic x-ray scattering, with a focus on the optimally doped sample (𝑥 = 0.31) sample—a system exhibiting signatures of a putative nematic quantum critical point and minimal disorder among iron pnictides. We observe only a modest softening of the phonon frequency and no evidence of critical damping, suggesting that the nematic quantum critical fluctuations couple only weakly to the lattice from our quantum critical model. Given the close proximity of the structural and magnetic transition temperatures in the underdoped sample—which implies that spin-nematic fluctuations couple strongly to the lattice—we conjecture that the quantum critical nematic fluctuations are predominantly orbital in origin.

Wu, S. [University of California, Berkeley, CA (Un↗
DOE OSTI2025

Large Kohn Anomaly and Phonon Collapse Induced by Charge Density Wave in UPt 2⁢ Si 2

Using high-energy-resolution inelastic x-ray scattering, we observe anomalous softening and damping of the transverse acoustic phonon in UPt 2 ⁢Si 2 as the system is cooled toward the charge density wave (CDW) transition temperature 𝑇 CDW . The phonon exhibits a marked Kohn-type anomaly around the CDW wave vector 𝑄 CDW and becomes overdamped within a finite momentum range already well above 𝑇 CDW . The dispersion anomaly is consistent with potential Fermi surface nesting, which together with the extended phonon collapse indicates strong electron-phonon coupling. The transition temperature estimated from the phonon softening is markedly lower than 𝑇 CDW , consistent with a primarily electronic instability rather than a phonon-driven transition. In conclusion, our results establish UPt 2⁢ Si 2 as a prime example of a strongly correlated electron CDW system with exceptionally strong electron-phonon coupling driving phonon softening and collapse.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1991

A model for the high-temperature transport properties of heavily doped n-type silicon-germanium alloys

A model is presented for the high-temperature transport properties of large-grain-size, heavily doped n-type silicon-germanium alloys. Electron and phonon transport coefficients are calculated using standard Boltzmann equation expressions in the relaxation time approximation. Good agreement with experiment is found by considering acoustic phonon and ionized impurity scattering for electrons, and phonon-phonon, point defect, and electron-phonon scattering for phonons. The parameters describing electron transport in heavily doped and lightly doped materials are significantly different and suggest that most carriers in heavily doped materials are in a band formed largely from impurity states. The maximum dimensionless thermoelectric figure of merit for single-crystal, n-type Si(0.8)Ge(0.2) at 1300 K is estimated at ZT about 1.13 with an optimum carrier concentration of n about 2.9 x 10 to the 20th/cu cm.

Vining, Cronin B.↗
DOE OSTI2025

Revealing Defect-Seeded and Interfacial Generation Mechanisms of Photoinduced Coherent Phonons with 4D Ultrafast Electron Microscopy

Ultrafast photoexcitation of coherent phonons is driven by an impulsive, collective displacement of constituent atoms from their average equilibrium lattice positions [1]. Models describing the generation of coherent acoustic modes typically invoke the creation of an anisotropic strain profile arising from the relatively instantaneous absorption of an ultrafast laser pulse [2]. If the skin depth is shallow relative to the specimen thickness, a steep tensile strain gradient perpendicular to the surface ($\frac{∂ε}{∂z}$) results. Initial relaxation occurs via rapid contraction of the surface layers followed by subsequent coherent oscillations of the lattice and launch of a train of coherent elastic strain waves [i.e., coherent acoustic phonons (CAPs)]. Macroscopically, responses are generally well-described by constitutive relations as gleaned from data gathered using ultrasonic methods or ultrafast spectroscopies. Furthermore, at the atomic to nanoscale level, individual lattice discontinuities and their impact on CAP behaviors can be modeled using multiscale methods [3,4]. Further, average unit-cell level responses on ultrafast timescales can be probed using femtosecond electron and X-ray scattering [5,6].

Flannigan, David J. [University of Minnesota, Minn↗