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DOE OSTI2019

Machine learning maximized Anderson localization of phonons in aperiodic superlattices

Nanostructuring materials to achieve ultra-low lattice thermal conductivity has proven to be extremely attractive for numerous applications such as thermoelectric energy conversion. Anderson localization of phonons due to aperiodicity can reduce thermal conductivity in superlattices, but the lower limit of thermal conductivity remains elusive due to the prohibitively large design space. In this work, we demonstrate that an intuition-based manual search for aperiodic superlattice structures (random multilayers or RMLs) with the lowest thermal conductivity yields only a local minimum, while a genetic algorithm (GA) based approach can efficiently identify the globally minimum thermal conductivity by only exploring a small fraction of the design space. Our results show that this minimum value occurs at an average RML period that is, surprisingly, smaller than the period corresponding to the minimum SL thermal conductivity. Interestingly, above this critical period, scattering of incoherent phonons at interfaces is less, whereas below this period, the room for randomization becomes less, thus putting more coherent phonons out of Anderson localization and causing increased thermal conductivity. Moreover, the lower limit of the thermal conductivity occurs at a moderate rather than maximum randomness of the layer thickness. Our machine learning approach demonstrates a general process of exploring an otherwise prohibitively large design space to gain non-intuitive physical insights.

42 ENGINEERING↗

DOE OSTI2026

A new effective field theory for heavy quarks in the quark-gluon plasma

A bstract An effective field theory framework is developed to study the interaction of heavy quarks in strongly coupled quark-gluon plasma (QGP). The latter is treated as a relativistic non-dissipative colorless fluid which can be studied using a derivatively coupled effective field theory based on previous work. Coupling this to heavy quarks provides a systematic way to obtain the interaction between the heavy quark and phonons, excitations of the fluid. In particular we calculate the quasiparticle width of heavy quark to phonon and phonon-heavy quark scattering in a thermal medium.

Kirchner, Andreas [Duke University] (ORCID:0000000↗

DOE OSTI2021

Synthesis and Transport Properties of the Family of Zintl Phases Ca 3 RESb 3 (RE = La–Nd, Sm, Gd–Tm, Lu): Exploring the Roles of Crystallographic Disorder and Core 4f Electrons for Enhancing Thermoelectric Performance

Zintl phases with complex crystal structures have been studied as promising candidate-materials for thermoelectric (TE) applications. Here, we report the syntheses of the family of rare-earth metal Zintl phases with the general formula Ca 4–x RE x Sb 3 (x ≈ 1; RE = La–Nd, Sm, Gd–Tm, Lu). The structural elucidation is based on refinements of single-crystal X-ray diffraction data for 12 unique chemical compositions. The cubic structure is confirmed as belonging to the anti-Th 3 P 4 structure type (space group I4¯3d, no. 220, Z = 4), where the Ca and RE atoms share the same atomic site with ca. 75% and 25% occupancies, respectively. Such crystallographic disordering of divalent Ca and trivalent RE atoms in the structure provides a pathway to intricate bonding. The latter, together with the presence of heavy elements such as Sb and the lanthanides, are expected to enhance the scattering probability of phonons, thereby leading to as low thermal conductivity κ as that of the ordered RE 4 Sb 3 . The drive of the hypothetical parent compound Ca 4 Sb 3 to be stabilized by alloying with rare-earth metals can be understood following the Zintl-Klemm concept, as the resultant formula may be rationalized as (Ca 2+ ) 3 RE 3+ (Sb 3– ) 3 , indicating the realization of closed-shell electronic configurations for all elements. This notion is confirmed by electronic structure calculations, which reveal narrow bandgaps E g = 0.77 and 0.53 eV for Ca 3 LaSb 3 and Ca 3 LuSb 3 , respectively. Additionally, the incorporation of RE atoms into the structure drives the phase into a state of a degenerate semiconductor with dominant hole charge carriers.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Intersubband Relaxation in CdSe Colloidal Quantum Wells

The dynamics of intersubband relaxation are critical to quantum well technologies such as quantum cascade lasers and quantum well infrared photodetectors. In this work, intersubband relaxation in CdSe colloidal quantum wells, or nanoplatelets, is studied via pump-push-probe transient spectroscopy. An initial interband pump pulse is followed by a secondary infrared push excitation, resonant with intersubband absorption, which promotes electrons from the first conduction band of the quantum well to the second conduction band. A probe pulse monitors subsequent electron cooling to the band edge of the quantum well. Using this technique, intersubband relaxation is studied as a function of critical variables such as colloidal quantum well size and thickness, surface ligand chemistry, temperature, and excitation pulse intensity. Larger quantum well sizes, judicious selection of surface ligand chemistry (e.g., thiolates), low temperatures, and elevated push pulse fluences slow intersubband relaxation. However, compared to resonant intraband relaxation in colloidal quantum dots (up to hundreds of picoseconds), intersubband relaxation in colloidal quantum wells is rapid (<1 ps) under all examined conditions. These experiments indicate that rapid relaxation is driven by both LO phonon and surface scattering. The short time scale of relaxation observed in these materials may hinder intersubband technologies such as mid-infrared detectors, although such rapid relaxation may prove valuable in optical switching.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

In situ nanoscale imaging of moiré superlattices in twisted van der Waals heterostructures

Abstract Direct visualization of nanometer-scale properties of moiré superlattices in van der Waals heterostructure devices is a critically needed diagnostic tool for study of the electronic and optical phenomena induced by the periodic variation of atomic structure in these complex systems. Conventional imaging methods are destructive and insensitive to the buried device geometries, preventing practical inspection. Here we report a versatile scanning probe microscopy employing infrared light for imaging moiré superlattices of twisted bilayers graphene encapsulated by hexagonal boron nitride. We map the pattern using the scattering dynamics of phonon polaritons launched in hexagonal boron nitride capping layers via its interaction with the buried moiré superlattices. We explore the origin of the double-line features imaged and show the mechanism of the underlying effective phase change of the phonon polariton reflectance at domain walls. The nano-imaging tool developed provides a non-destructive analytical approach to elucidate the complex physics of moiré engineered heterostructures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

The critical role of ultra-low-energy vibrations in the relaxation dynamics of molecular qubits

Improving the performance of molecular qubits is a fundamental milestone towards unleashing the power of molecular magnetism in the second quantum revolution. Taming spin relaxation and decoherence due to vibrations is crucial to reach this milestone, but this is hindered by our lack of understanding on the nature of vibrations and their coupling to spins. Here we propose a synergistic approach to study a prototypical molecular qubit. It combines inelastic X-ray scattering to measure phonon dispersions along the main symmetry directions of the crystal and spin dynamics simulations based on DFT. We show that the canonical Debye picture of lattice dynamics breaks down and that intra-molecular vibrations with very-low energies of 1-2 meV are largely responsible for spin relaxation up to ambient temperature. We identify the origin of these modes, thus providing a rationale for improving spin coherence. The power and flexibility of our approach open new avenues for the investigation of magnetic molecules with the potential of removing roadblocks toward their use in quantum devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Room temperature valley polarization via spin selective charge transfer

Abstract The two degenerate valleys in transition metal dichalcogenides can be used to store and process information for quantum information science and technology. A major challenge is maintaining valley polarization at room temperature where phonon-induced intervalley scattering is prominent. Here we demonstrate room temperature valley polarization in heterostructures of monolayer MoS 2 and naphthylethylammine based one-dimensional chiral lead halide perovskite. By optically exciting the heterostructures with linearly polarized light close to resonance and measuring the helicity resolved photoluminescence, we obtain a degree of polarization of up to −7% and 8% in MoS 2 /right-handed (R-(+)-) and left-handed (S-(-)-) 1-(1-naphthyl)ethylammonium lead iodide perovskite, respectively. We attribute this to spin selective charge transfer from MoS 2 to the chiral perovskites, where the perovskites act as a spin filter due to their chiral nature. Our study provides a simple, yet robust route to obtain room temperature valley polarization, paving the way for practical valleytronics devices.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Shape fluctuations and optical transition of He 2 * excimer tracers in superfluid He 4

Metastable He$_{2}^{*}$ excimer molecules have been utilized as tracer particles of the normal component in superfluid $^4$He (He II) which can be imaged via laser-induced fluorescence. These excimer molecules form tiny bubbles in He II and can bind to quantized vortices at sufficiently low temperatures, thereby allowing for direct visualization of vortex dynamics in an inviscid superfluid. However, the $a^{3}\Sigma^+_{u}$${\rightarrow}$$c^{3}\Sigma^+_{g}$ optical absorption line, which is responsible for the fluorescence imaging of the He$_{2}^{*}$ molecules, is controlled by fluctuations on the bubble shape, and its exact line profile is not known at low temperatures. In this paper, we present a bubble model for evaluating the surface fluctuation eigenmodes of the excimers in He II. The line profile of the $a^{3}\Sigma^+_{u}{\rightarrow}c^{3}\Sigma^+_{g}$ transition is calculated at different temperatures by considering both the zero-point and thermal fluctuations on the bubble shape. We show that, as the temperature drops from 2~K to 20 mK, the peak absorption strength is enhanced by a factor of about five, accompanying a blueshift of the peak location by about 2 nm. A double-peak line profile due to the rotational levels of the molecular core can be resolved. This bubble model also allows us to evaluate the stiffness of the He$_{2}^{*}$ bubbles and hence their diffusion constant in He II due to scattering off thermal phonons. Our results will aid the design of future experiments on imaging quantized vortices in He II using He$_{2}^{*}$ tracers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

KCo 2 As 2 : A new portal for the physics of high-purity metals

High-quality single crystals of KCo 2 As 2 with the body-centered tetragonal ThCr 2 Si 2 structure were grown using KAs self flux. Structural, magnetic, thermal, and electrical transport properties were investigated. No clear evidence for any phase transitions was found in the temperature range 2–300 K. The in-plane electrical resistivity ρ versus temperature T is highly unusual, showing a T 4 behavior below 30 K and an anomalous positive curvature up to 300 K, which is different from the linear behavior expected from the Bloch-Grüneisen theory for electron scattering by acoustic phonons. This positive curvature has been previously observed in the in-plane resistivity of high-conductivity layered delafossites such as PdCoO 2 and PtCoO 2 . The in-plane ρ(T → 0) = 0.36μΩ cm of KCo 2 As 2 is exceptionally small for this class of compounds. The material also exhibits a magnetoresistance at low T which attains a value of about 40% at T = 2 K and magnetic field H = 80 kOe. The magnetic susceptibility χ of KCo 2 As 2 is isotropic and about an order of magnitude smaller than the values for the related compounds SrCo 2 As 2 and BaCo 2 As 2 . The χ increases above 100 K, which is found from our first-principles calculations to arise from a sharp peak in the electronic density of states just above the Fermi energy E F . Heat capacity C p (T) data at low T yield an electronic density of states N(E F ) that is about 36% larger than predicted by the first-principles theory. The C p (T) data near room temperature suggest the presence of excited optic vibration modes, which may also be the source of the positive curvature in ρ(T). Angle-resolved photoemission spectroscopy measurements are compared with the theoretical predictions of the band structure and Fermi surfaces. In conclusion, our results show that KCo 2 As 2 provides a new avenue for investigating the physics of high-purity metals.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Extended anharmonic collapse of phonon dispersions in SnS and SnSe

The lattice dynamics and high-temperature structural transition in SnS and SnSe are investigated via inelastic neutron scattering, high-resolution Raman spectroscopy and anharmonic first-principles simulations. We uncover a spectacular, extreme softening and reconstruction of an entire manifold of low-energy acoustic and optic branches across a structural transition, reflecting strong directionality in bonding strength and anharmonicity. Further, our results solve a prior controversy by revealing the soft-mode mechanism of the phase transition that impacts thermal transport and thermoelectric efficiency. Our simulations of anharmonic phonon renormalization go beyond low-order perturbation theory and capture these striking effects, showing that the large phonon shifts directly affect the thermal conductivity by altering both the phonon scattering phase space and the group velocities. These results provide a detailed microscopic understanding of phase stability and thermal transport in technologically important materials, providing further insights on ways to control phonon propagation in thermoelectrics, photovoltaics, and other materials requiring thermal management.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Anomalous neutron nuclear-magnetic interference spectroscopy

The electron–phonon interaction plays a critical role in materials’ electrical, thermal, optical, and superconducting properties. However, measuring the phonon mode-resolved electron–phonon interaction has been challenging. Here we propose neutron-scattering-based Anomalous Neutron nUclear-Magnetic Interference Spectroscopy (ANUBIS), where the co-existence of neutron nuclear scattering and magnetic scattering leads to anomalous dynamical structure factor under the presence of the electron–phonon interaction. Such anomalous structure factor is linear in electron–phonon coupling constant at the phonon wavevector, and is directly proportional to the momentum and energy-resolved dielectric function. The experimental configuration can be achieved using existing polarized inelastic neutron scattering setup, and an order-of-magnitude estimate shows the viability to observe the anomalous scattering signal is around to 10 –4 to 10 –3 relative to phonon scattering, which is examined through the preliminary experiments and achievable at emerging neutron facilities. As a result, our proposal offers an alternative neutron-based metrology to probe the crucial electronic properties.

Electron-phonon interactions↗

DOE OSTI2021

Interface Carriers and Enhanced Electron-Phonon Coupling Effect in Al 2 O 3 /TiO 2 Heterostructure Revealed by Resonant Inelastic Soft X-Ray Scattering

The electronic structure and the electron-phonon couplings in a novel mass-production-compatible Al 2 O 3 /TiO 2 2D electron system (2DES) are investigated using resonant inelastic soft X-ray scattering. The experimental data from the samples of various TiO 2 thicknesses unequivocally show that the Ti 3+ state indeed exists at the deep interface to serve as an n-type dopant for the 2DES. Here, the electronic structure of Ti 3+ species is scrutinized as entirely separated from that of the Ti 4+ host lattice. Furthermore, features of sub-eV energy loss phonon modes are clearly observed, indicating substantial electron-phonon coupling effects. Such low energy loss features are enhanced in thinner TiO 2 samples, implying that polaronic local lattice deformation is enhanced due to the presence of Ti 3+ . These findings suggest that the 2DES properties can be controlled via well-established TiO 2 engineering, thereby enthroning the binary oxide heterostructure as a promising candidate for 2DES device applications.

2D electron gas↗

DOE OSTI2024

Electron-phonon coupling in M⁢n 1−𝑥 ⁢F⁡e 𝑥⁢ Si

We present a study of the lattice dynamical properties of M⁢n 1−𝑥⁢ F⁡e 𝑥 ⁢Si with 0≤𝑥≤0.22. Employing time-of-flight neutron spectroscopy and inelastic x-ray scattering, we investigate the doping dependence of phonon energies, 𝐸 ph , and linewidths, Γ ph . We find anomalous softening and broadening of a phonon mode propagating along the direction. Ab initio lattice dynamical calculations link this softening to an enhanced electron-phonon coupling due to the doping-dependent changes of the Fermi surface. In conclusion, we discuss an interplay of increased electron-phonon coupling and reduced ordered magnetic moments in M⁢n 1−𝑥⁢ F⁡e 𝑥 ⁢Si.

Density functional theory↗

DOE OSTI2021

Microscopic mechanism of unusual lattice thermal transport in TlInTe 2

We investigate the microscopic mechanism of ultralow lattice thermal conductivity (κ l ) of TlInTe 2 and its weak temperature dependence using a unified theory of lattice heat transport, that considers contributions arising from the particle-like propagation as well as wave-like tunneling of phonons. While we use the Peierls–Boltzmann transport equation (PBTE) to calculate the particle-like contributions (κ l (PBTE)), we explicitly calculate the off-diagonal (OD) components of the heat-flux operator within a first-principles density functional theory framework to determine the contributions (κ l (OD)) arising from the wave-like tunneling of phonons. At each temperature, T, we anharmonically renormalize the phonon frequencies using the self-consistent phonon theory including quartic anharmonicity, and utilize them to calculate κ l (PBTE) and κ l (OD). With the combined inclusion of κ l (PBTE), κ l (OD), and additional grain-boundary scatterings, our calculations successfully reproduce the experimental results. Our analysis shows that large quartic anharmonicity of TlInTe 2 (a) strongly hardens the low-energy phonon branches, (b) diminishes the three-phonon scattering processes at finite T, and (c) recovers the weaker than T –1 decay of the measured κ l .

36 MATERIALS SCIENCE↗

DOE OSTI2020

Phonon spectrum of underdoped HgBa 2 CuO 4+δ investigated by neutron scattering

The cuprates exhibit a prominent charge-density-wave (CDW) instability with a wave vector along [100], i.e., the Cu-O bond direction. Whereas CDW order is most prominent at moderate doping and low temperature, there exists increasing evidence for dynamic charge correlations throughout a large portion of the temperature-doping phase diagram. In particular, the signatures of incipient charge order have been observed as phonon softening and/or broadening near the CDW wave vector approximately halfway through the Brillouin zone. Most of this work is focused on moderately doped cuprates, for which the CDW order is robust, or on optimally doped samples, for which the superconducting transition temperature (T c ) attains its maximum. Here we present a time-of-flight neutron scattering study of phonons in simple-tetragonal HgBa 2 CuO 4+δ (T c = 55 K) at a low doping level where prior work showed the CDW order to be weak. We employ and showcase a new software-based technique that mines a large number of measured Brillouin zones for useful data in order to improve accuracy and counting statistics. Density-functional theory has not provided an accurate description of phonons in HgBa2CuO4+δ, yet we find the right set of parameters to qualitatively reproduce the data. The notable exception is a dispersion minimum in the longitudinal Cu-O bond-stretching branch along [100]. Here, this discrepancy suggests that, while CDW order is weak, there exist significant dynamic charge correlations in the optic phonon range at low doping, near the edge of the superconducting dome.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Anharmonic effects in nuclear recoils from sub-GeV dark matter

Direct detection experiments are looking for nuclear recoils from scattering of sub-GeV dark matter (DM) in crystals, and have thresholds as low as ∼ 10 eV or DM masses of ∼ 100 MeV . Future experiments are aiming for even lower thresholds. At such low energies, the free nuclear recoil prescription breaks down, and the relevant final states are phonons in the crystal. Scattering rates into single as well as multiple phonons have already been computed for a harmonic crystal. However, crystals typically exhibit some anharmonicity, which can significantly impact scattering rates in certain kinematic regimes. In this work, we estimate the impact of anharmonic effects on scattering rates for DM in the mass range ∼ 1 – 10 MeV , where the details of multiphonon production are most important. Using a simple model of a nucleus in a bound potential, we find that anharmonicity can modify the scattering rates by up to two orders of magnitude for DM masses of O ( MeV ) . However, such effects are primarily present at high energies where the rates are suppressed, and thus only relevant for very large DM cross sections. We show that anharmonic effects are negligible for masses larger than ∼ 10 MeV . Published by the American Physical Society 2024

Astronomy & Astrophysics↗

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 OSTI2021

High-resolution inelastic x-ray scattering at the high energy density scientific instrument at the European X-Ray Free-Electron Laser

We introduce a setup to measure high-resolution inelastic x-ray scattering at the High Energy Density scientific instrument at the European X-Ray Free-Electron Laser (XFEL). The setup uses the Si (533) reflection in a channel-cut monochromator and three spherical diced analyzer crystals in near-backscattering geometry to reach a high spectral resolution. An energy resolution of 44 meV is demonstrated for the experimental setup, close to the theoretically achievable minimum resolution. The analyzer crystals and detector are mounted on a curved-rail system, allowing quick and reliable changes in scattering angle without breaking vacuum. The entire setup is designed for operation at 10 Hz, the same repetition rate as the high-power lasers available at the instrument and the fundamental repetition rate of the European XFEL. Among other measurements, it is envisioned that this setup will allow studies of the dynamics of highly transient laser generated states of matter.

47 OTHER INSTRUMENTATION↗