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DOE OSTI2020

Dimer rattling mode induced low thermal conductivity in an excellent acoustic conductor

A solid with larger sound speeds usually exhibits higher lattice thermal conductivity. Here, we report an exception that CuP2 has a quite large mean sound speed of 4155 m s –1 , comparable to GaAs, but single crystals show very low lattice thermal conductivity of about 4 W m –1 K –1 at room temperature, one order of magnitude smaller than GaAs. To understand such a puzzling thermal transport behavior, we have thoroughly investigated the atomic structures and lattice dynamics by combining neutron scattering techniques with first-principles simulations. This compound crystallizes in a layered structure where Cu atoms forming dimers are sandwiched in between P atomic networks. In this work, we reveal that Cu atomic dimers vibrate as a rattling mode with frequency around 11 meV, which is manifested to be remarkably anharmonic and strongly scatters acoustic phonons to achieve the low lattice thermal conductivity.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Tunable magnons of an antiferromagnetic Mott insulator via interfacial metal-insulator transitions

Antiferromagnetic insulators present a promising alternative to ferromagnets due to their ultrafast spin dynamics essential for low-energy terahertz spintronic device applications. Magnons, i.e., quantized spin waves capable of transmitting information through excitations, serve as a key functional element in this paradigm. However, identifying external mechanisms to effectively tune magnon properties has remained a major challenge. Here we demonstrate that interfacial metal-insulator transitions offer an effective method for controlling the magnons of Sr 2 IrO 4 , a strongly spin-orbit coupled antiferromagnetic Mott insulator. Resonant inelastic x-ray scattering experiments reveal a significant softening of zone-boundary magnon energies in Sr 2 IrO 4 films epitaxially interfaced with metallic 4 d transition-metal oxides. Therefore, the magnon dispersion of Sr 2 IrO 4 can be tuned by metal-insulator transitions of the 4 d transition-metal oxides. We tentatively attribute this non-trivial behavior to a long-range phenomenon mediated by magnon-acoustic phonon interactions. Our experimental findings introduce a strategy for controlling magnons and underscore the need for further theoretical studies to better understand the underlying microscopic interactions between magnons and phonons.

magnetic properties and materials↗

DOE OSTI2025

Observation of interface piezoelectricity in superconducting devices on silicon

The development of superconducting quantum processors relies on understanding and mitigating decoherence in superconducting qubits. Piezoelectric coupling contributes to decoherence by mediating energy exchange between microwave photons and acoustic phonons. Although bulk centrosymmetric materials like silicon and sapphire are non-piezoelectric and commonly used as qubit substrates, the lack of centrosymmetry at interfaces may induce piezoelectric losses. This effect was predicted decades ago but never experimentally observed in superconducting devices. Here, we report interface piezoelectricity at aluminum-silicon junctions and demonstrate it as a significant loss channel in superconducting devices. Using aluminum interdigital transducers on silicon, we observe piezoelectric transduction from room to millikelvin temperatures, with an effective electromechanical coupling factor K 2 ≈ (3 ± 0.4) × 10−5%, comparable to weakly piezoelectric substrates. Modeling shows this mechanism limits qubit quality factors to Q ~ 10 4 − 10 8 , depending on surface participation and mode matching. These findings reveal interface piezoelectricity as a major dissipation channel and highlight the need for heterostructure and phononic engineering in next-generation superconducting qubits.

Zhou, Haoxin [University of California, Berkeley, ↗

DOE OSTI2026

Nanoscale ultrafast lattice modulation with a free-electron laser

Ultrafast optical laser-based techniques have enabled the probing of atomistic processes at their intrinsic temporal scales with femto- and attosecond resolution. However, the long wavelengths of optical lasers have prevented their interrogation and manipulation with nanoscale spatial specificity. Advances in hard X-ray free-electron lasers have enabled progress in developing X-ray transient-grating spectroscopy, a technique that aims to coherently control elementary excitations with nanoscale X-ray standing waves. Thus far, the realization of this technique at the nanoscale has been a challenge. Here we demonstrate X-ray transient-grating spectroscopy with spatial periods of the order of 10 nm via the subfemtosecond synchronization of two hard X-ray pump pulses at a precisely controlled crossing angle. This creates a thermal grating and preferentially excites coherent longitudinal acoustic phonon modes with the transient-grating wavevector. On probing with a third, variably delayed, X-ray pulse with the same photon energy, time-and-wavevector-resolved measurements of the modulation of the induced scattering intensity provide evidence of ballistic thermal transport at nanometre scales. Finally, these results highlight the potential of X-ray transient gratings as a powerful platform for studying nanoscale transport in condensed matter and the coherent control of nanoscale dynamics.

nonlinear optics↗

DOE OSTI2020

Quantification of defects engineered in single layer MoS 2

Atomic defects are controllably introduced in suspended single layer molybdenum disulfide (1L MoS 2 ) using helium ion beam. Vacancies exhibit one missing atom of molybdenum and a few atoms of sulfur. Quantification was done using a Scanning Transmission Electron Microscope (STEM) with an annular detector. Experimentally accessible inter-defect distance was employed to measure the degree of crystallinity in 1L MoS 2 . A correlation between the appearance of an acoustic phonon mode in the Raman spectra and the inter-defect distance was established, which introduces a new methodology for quantifying defects in two-dimensional materials such as MoS 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Optical pulse-induced ultrafast antiferrodistortive transition in SrTiO 3

The ultrafast dynamics of the antiferrodistortive phase transition in perovskite SrTiO 3 is monitored via time-domain Brillouin scattering. Using femtosecond optical pulses, we initiate a thermally driven tetragonal-to-cubic structural transformation and detect the crystal phase through changes in the frequency of Brillouin oscillations (BO) induced by propagating acoustic phonons. Coupling the measured BO frequency with a spatiotemporal heat diffusion model, we demonstrate that, for a sample kept in the tetragonal phase, deposition of sufficient thermal energy induces a rapid transformation of the heat-affected region to the cubic phase. The initial phase change is followed by a slower reverse cubic-to-tetragonal phase transformation occurring on a timescale of hundreds of picoseconds. Here, we attribute this ultrafast phase transformation in the perovskite to a structural resemblance between atomic displacements of the R-point soft optic mode of the cubic phase and the tetragonal phase, both characterized by anti-phase rotation of oxygen octahedra. The structural relaxation time exhibits a strong temperature dependence consistent with the prediction of the equation of motion describing collective oxygen octahedra rotation based on the energy landscape of the phenomenological Landau theory of phase transitions. Evidence of such a fast structural transition in perovskites can open up new avenues in information processing and energy storage sectors.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Field-tuned ferroquadrupolar quantum phase transition in the insulator TmVO 4

We report results of low-temperature heat-capacity, magnetocaloric-effect, and neutron-diffraction measurements of TmVO 4 , an insulator that undergoes a continuous ferroquadrupolar phase transition associated with local partially filled 4 f orbitals of the thulium (Tm 3 + ) ions. The ferroquadrupolar transition, a realization of Ising nematicity, can be tuned to a quantum critical point by using a magnetic field oriented along the c axis of the tetragonal crystal lattice, which acts as an effective transverse field for the Ising-nematic order. In small magnetic fields, the thermal phase transition can be well described by using a semiclassical mean-field treatment of the transverse-field Ising model. However, in higher magnetic fields, closer to the field-tuned quantum phase transition, subtle deviations from this semiclassical behavior are observed, which are consistent with expectations of quantum fluctuations. Although the phase transition is driven by the local 4 f degrees of freedom, the crystal lattice still plays a crucial role, both in terms of mediating the interactions between the local quadrupoles and in determining the critical scaling exponents, even though the phase transition itself can be described via mean field. In particular, bilinear coupling of the nematic order parameter to acoustic phonons changes the spatial and temporal fluctuations of the former in a fundamental way, resulting in different critical behavior of the nematic transverse-field Ising model, as compared to the usual case of the magnetic transverse-field Ising model. Our results establish TmVO 4 as a model material and electronic nematicity as a paradigmatic example for quantum criticality in insulators.

36 MATERIALS SCIENCE↗

DOE OSTI2022

The theory of transport in helical spin-structure crystals

Abstract We study helical structures in spin-spiral single crystals. In the continuum approach for the helicity potential energy the simple electronic band splits into two non-parabolic bands. For low exchange integrals, the lower band is described by a surface with a saddle shape in the direction of the helicity axis. Using the Boltzmann equation with the relaxation due to acoustic phonons, we discover the dependence of the current on the angle between the electric field and helicity axis leading to the both parallel and perpendicular to the electric field components in the electroconductivity. The latter can be interpreted as a planar Hall effect. In addition, we find that the transition rates depend on an electron spin allowing the transition between the bands. The electric conductivities exhibit nonlinear behaviors with respect to chemical potential µ . We explain this effect as the interference of the band anisotropy, spin conservation, and interband transitions. The proposed theory with the spherical model in the effective mass approximation for conduction electrons can elucidate nonlinear dependencies that can be identified in experiments. We find the excellent agreement between the theoretical and experimental data for parallel resistivity depending on temperature at the phase transition from helical to ferromagnetic state in a M n P single crystal. In addition, we predict that the perpendicular resistivity abruptly drops to zero in the ferromagnetic phase.

Physics↗

DOE OSTI2023

Anomalous Hall effect in conical helimagnetic crystals

Spin-spiral texture can substantially change charge transport properties in helimagnets. Here we find the anomalous Hall effect (AHE) exhibiting the dramatic behavior with respect to chemical potential μ in conical magnetic structures. The direct conductivity demonstrates kinks, and the anomalous Hall current exhibits minima and maxima changing the sign. We analytically derive the expression for energy bands and eigenstates in the most general case. Because of the conical potential, the energy bands are split into two nonparabolic bands where the lower band can have one- or two-minima shapes in the k z direction ($\hat{z}$ is a direction of the spiral axis). We prove that the origin of the anomalous Hall effect is not topological and is due to the interplay between the asymmetry of energy bands in the x and z directions and spin restrictions in the phase space due to the conical potential. We also investigate the dependence of transport properties on cone half- angle θ, and find that the effects are most pronounced at θ=π/2 (a helical state). Electric current is calculated using the Boltzmann equation where the relaxation is caused by electron-acoustic phonon interaction. The transition probability is found to be a 2×2 matrix with nonvanishing off-diagonal elements indicating the strong interband transitions. The origin of interband transitions is because of the nature of the conical potential where conduction electron spins interact with localized magnetic moments. To verify the proposed theory, we calculate the temperature dependence of resistivity for MnSi crystals and find the discontinuity at the phase transition between conical and paramagnetic phases. The calculations are in the excellent agreement with the experimental data. In addition, we predict the discontinuity behavior for the anomalous Hall resistivity at the phase transition where the resistivity exhibits the abrupt change at T=T C , (a) to zero if the relativistic effects for the conduction electrons are small or (b) to a nonzero value if Rashba/Dresselhaus effects are taken into account.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Extended linear-in- T resistivity due to electron-phason scattering in moiré superlattices

Due to its incommensurate nature, moiré superlattices host not only acoustic phonons but also another type of soft collective modes called phasons. Here, we investigate the impact of electron-phason scattering on the transport properties of moiré systems. We show that the resistivity can scale linearly with temperature down to temperatures much lower than the Bloch-Grüneisen scale defined by electron kinematics on the Fermi surface. This result stems from the friction between layers, which transfers phason spectral weight to a broad diffusive low-energy peak in the mechanical response of the system. As a result, phason scattering becomes a very efficient channel for entropy production at low temperatures. We also consider the contributions of phasons to thermodynamic properties at low temperatures and find a “metallic-like” linear-in-T behavior for the specific heat, despite the fact that this behavior is due to mechanical and not electronic degrees of freedom. Finally, we discuss the implications of this finding to reports of linear-in-T resistivity in the phase diagram of twisted bilayer graphene.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Enhanced Thermal Hall Effect in Nearly Ferroelectric Insulators

In the context of recent experimental observations of an unexpectedly large thermal Hall conductivity, $κ_H$, in insulating $La_2CuO_4$ (LCO) and $SrTiO_3$ (STO), in this paper we theoretically explore conditions under which acoustic phonons can give rise to such a large $κ_H$. Both the intrinsic and extrinsic contributions to $κ_H$ are large in proportion to the dielectric constant, $ε$, and the “flexoelectric” coupling, $F$. While the intrinsic contribution is still orders of magnitude smaller than the observed effect, an extrinsic contribution proportional to the phonon mean-free path appears likely to account for the observations, at least in STO. We predict a larger intrinsic $κ_H$ in certain insulating perovskites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Short-Range Nematic Fluctuations in Sr 1-x Na x Fe 2 As 2 Superconductors

Interactions between nematic fluctuations, magnetic order and superconductivity are central to the physics of iron-based superconductors. Here we report on in-plane transverse acoustic phonons in hole-doped Sr 1-x Na x Fe 2 As 2 measured via inelastic x-ray scattering, and extract both the nematic susceptibility and the nematic correlation length. By a self-contained method of analysis, for the underdoped (x = 0.36) sample, which harbors a magnetically ordered tetragonal phase, we find it hosts a short nematic correlation length ξ ~ 10Å and a large nematic susceptibility Χ nem . The optimal-doped (x = 0.55) sample exhibits weaker phonon softening effects, indicative of both reduced xi and Χ nem . Overall, our results suggest short-range nematic fluctuations may favor superconductivity, placing emphasis on the nematic correlation length for understanding the iron-based superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Ultrafast Suppression of the Ferroelectric Instability in KTaO 3

We use an x-ray free-electron laser to study the lattice dynamics following photoexcitation with ultrafast near-UV light (wavelength 266 nm, 50 fs pulse duration) of the incipient ferroelectric potassium tantalate, KT a O 3 . By probing the lattice dynamics corresponding to multiple Brillouin zones through the x-ray diffuse scattering with pulses from the Linac Coherent Light Source (LCLS) (wavelength 1.3 Å and < 10 fs pulse duration), we observe changes in the diffuse intensity associated with a hardening of the transverse acoustic phonon branches along Γ to X and Γ to M. Using force constants from density functional theory, we fit the quasiequilibrium intensity and obtain the instantaneous lattice temperature and density of photoexcited charge carriers. Additionally, the density functional theory calculations demonstrate that photoexcitation transfers charge from oxygen 2p derived π-bonding orbitals to Ta 5d derived antibonding orbitals, further suppressing the ferroelectric instability and increasing the stability of the cubic, paraelectric structure.

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 OSTI2025

Strong anharmonicity dictates ultralow thermal conductivities of type-I clathrates

Type-I clathrate solids have attracted significant interest due to their ultralow thermal conductivities and sub- sequent promise for thermoelectric applications, yet the mechanisms underlying these properties are not well understood. Here, we extend the framework of vibrational dynamical mean-field theory (VDMFT) to calculate temperature-dependent thermal transport properties of solids using a many-body Green’s function approach. When applied to a coarse-grained description of 𝑋 8 Ga 16 Ge 30 , where 𝑋= Ba, Sr, we find that nonresonant scattering between cage acoustic modes and rattling modes leads to a reduction of acoustic phonon lifetimes and thus thermal conductivities. Moreover, we find that the moderate temperature dependence of conductivities above 300 K, which is consistent with experimental measurements, cannot be reproduced by textbook perturbation theory calculations, which predict a 𝑇 −1 dependence. Therefore, we suggest that nonperturbative anharmonic effects, including four- and higher-phonon scattering processes, are responsible for the ultralow thermal conductivities of type-I clathrates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Quantum Engineering With Hybrid Magnonic Systems and Materials (Invited Paper)

Quantum technology has made tremendous strides over the past two decades with remarkable advances in materials engineering, circuit design and dynamic operation. In particular, the integration of different quantum modules has benefited from hybrid quantum systems, which provide an important pathway for harnessing the different natural advantages of complementary quantum systems and for engineering new functionalities. This review focuses on the current frontiers with respect to utilizing magnetic excitations or magnons for novel quantum functionality. Magnons are the fundamental excitations of magnetically ordered solid-state materials and provide great tunability and exibility for interacting with various quantum modules for integration in diverse quantum systems. The concomitant rich variety of physics and material selections enable exploration of novel quantum phenomena in materials science and engineering. In addition, the relative ease of generating strong coupling and forming hybrid dynamic systems with other excitations makes hybrid magnonics a unique platform for quantum engineering. We start our discussion with circuit-based hybrid magnonic systems, which are coupled with microwave photons and acoustic phonons. Subsequently, we are focusing on the recent progress of magnon-magnon coupling within confined magnetic systems. Next we highlight new opportunities for understanding the interactions between magnons and nitrogen-vacancy centers for quantum sensing and implementing quantum interconnects. Lastly, we focus on the spin excitations and magnon spectra of novel quantum materials investigated with advanced optical characterization.

42 ENGINEERING↗

DOE OSTI2020

Nematicity with a twist: Rotational symmetry breaking in a moiré superlattice

Motivated by recent reports of nematic order in twisted bilayer graphene (TBG), we investigate the impact of the triangular moiré superlattice degrees of freedom on nematicity. In TBG, the nematic order parameter is not Ising like, as in tetragonal crystals, but has a three-state Potts character related to the threefold rotational symmetry ( C 3 z ) of the moiré superlattice. We find that, even in the presence of static strain that explicitly breaks the C 3 z symmetry, the system can still undergo a nematic-flop phase transition that spontaneously breaks in-plane twofold rotations. Moreover, elastic fluctuations, manifested as acoustic phonons, mediate a nemato-orbital coupling that ties the nematic director orientation to certain soft directions in momentum space, rendering the Potts-nematic transition mean field and first order. In contrast to the case of rigid crystals, the Fermi surface hot spots associated with these soft directions are maximally coupled to low-energy nematic fluctuations in the moiré superlattice case.

36 MATERIALS SCIENCE↗

NASA NTRS1972

Superconductivity in d- and f- band metals; Proceedings of the Conference, University of Rochester, Rochester, N.Y., October 29, 30, 1971.

High critical field measurements are discussed together with the lattice dynamics of transition metals, energy bands for transition metals and compounds, the importance of transverse acoustic phonons in A-15 superconductors, and aspects of electron-phonon coupling in transition metals. Other subjects considered include the superconductivity of Nb3Ga, the transition temperature of transition-metal superconductors, the relation of normal and superconducting properties to the electronic density of states, and questions of the superconductivity of various ternary thorium compounds. Individual items are abstracted in this issue.

Douglass, D. H.↗