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At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Spin-flop-like transition as quantum critical point in Cs2⁢RuO4

We report thermodynamic, neutron diffraction, and inelastic neutron scattering measurements on Cs2⁢RuO4, a member of the celebrated family of frustrated magnets Cs2⁢𝑀⁢𝑋4 (𝑀 = Cu, Co, 𝑋 = Br, Cl). Unlike the previously studied members, it is based on 4⁢𝑑 transition metal ions with 𝑆=1. Mapping out the 𝐻−𝑇 magnetic phase diagram reveals an unusual continuous spin-flop-like phase transition associated with a quantum critical point within the antiferromagnetically ordered phase. A quantitative analysis of the complex magnetic excitation spectrum measured in zero field allows us to derive a model magnetic Hamiltonian for this compound. Its main feature is a frustration of magnetic anisotropy on a level that is much higher than in any of the previously studied species. This frustration naturally explains the peculiar phase transition observed.

Nabi, S [Laboratory for Solid State Physics, ETH Z↗
DOE OSTI2026

Magnetic field induced modification of a first-order ferromagnetic transition in Eu 2 ⁢In

Here, we present a comprehensive study of the temperature-and magnetic-field-dependent magnetization, specific heat, and local crystal structure across the first-order ferromagnetic–paramagnetic transition in Eu 2 ⁢In. Anomalies in the magnetocaloric response are observed near 𝐻 ≈ 25 kOe, including changes in field scaling of magnetic entropy, local entropy exponent, and universal master curve, which suggest an apparent weakening of the first-order character of the transition. However, quantitative analysis of the magnetocaloric parameters together with modified Arrott plots demonstrates that the transition remains first order up to at least 70 kOe. Specific-heat measurements reveal a field-induced splitting of the sharp zero-field anomaly into a doublet, providing a natural explanation for the change in the magnetocaloric response. Magnetic-field-dependent extended x-ray absorption fine structure (EXAFS) measurements show no detectable field-induced changes in the local coordination environment of Eu. We therefore attribute these observations to a magnetic-field-induced two-step transition process in Eu 2 ⁢In.

Kumar, Ajay [Ames Laboratory (AMES), Ames, IA (Uni↗
DOE OSTI2019

Electronic structure study of LaCoIn 5 and its comparison with CeCoIn 5

A central key to understanding heavy-fermion systems involves revealing how itinerant low-energy excitations emerge from local f moments. An effective way to understand the f -electron behavior is to compare the electronic structure of f -electron compounds with a reference isostructural compound with no f electrons. Here we present a systematic electronic structure study of LaCoIn 5 , which is a non- f reference compound of the heavy-fermion superconductor CeCoIn 5 . Our angle-resolved photoemission spectroscopy study of the three-dimensional Fermi surface and band structure of LaCoIn 5 highlights the rather three-dimensional electronic character of this compound. The conduction bands of LaCoIn 5 are almost identical to that of CeCoIn 5 , though obvious differences can be found in the low-energy electronic structure. Finally, we give a quantitative analysis of the Fermi pocket change in LaCoIn 5 and CeCoIn 5 , which may be helpful for understanding the important “large” and “small” Fermi surface issue in heavy-fermion compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Canted Eu magnetic structure in EuMnSb 2

Magnetic ordering breaks the time-reversal symmetry, greatly impacting material topological properties. Here, we report the investigation of the magnetic properties of the layered EuMnSb 2 , which has two sets of magnetic sublattices. Both the magnetization and electrical resistivity reveal two phase transitions with one at T N,Eu ~21K and the other at T N,Mn ~346K. Single crystal neutron diffraction refinement indicates that both transitions are originated from magnetic ordering. Below T N,Mn , the Mn sublattice forms the C-type antiferromagnetic (AFM) structure with moments [(4.5±0.6)μB at 7 K] pointing along the a axis. Below T N,Eu , the Eu sublattice forms the canted A-type AFM structure with moments [(5.9±0.8)μB at 7 K] lying in the ac plane but pointing (41 ± 1)° away from the a axis. Quantitative analysis indicates that the spin-spin correlation length, while anisotropic, has long-range characteristic in all directions for both the Eu and Mn sublattices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Origins of electronic bands in the antiferromagnetic topological insulator MnBi 2 Te 4

Despite the rapid progress in understanding the first intrinsic magnetic topological insulator MnBi 2 Te 4 , its electronic structure remains a topic under debates. In this work, we perform a thorough spectroscopic investigation into the electronic structure of MnBi 2 Te 4 via laser-based angle-resolved photoemission spectroscopy. Through quantitative analysis, we estimate an upper bound of 3 meV for the gap size of the topological surface state. Furthermore, our circular dichroism measurements reveal band chiralities for both the topological surface state and quasi-2D bands, which can be well reproduced in a band hybridization model. A numerical simulation of energy-momentum dispersions based on a four-band model with an additional step potential near the surface provides a promising explanation for the origin of the quasi-2D bands. Our study represents a solid step forward in reconciling the existing controversies in the electronic structure of MnBi 2 Te 4 , and provides an important framework to understand the electronic structures of other relevant topological materials MnBi 2n Te 3n+1 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Hidden anomalies in topological t – PtBi 2 – x probed by second harmonic generation

The noncentrosymmetric Weyl semimetal PtBi 2–x (t-PtBi 2–x ) exhibits various interesting technologically important physical properties. We report the experimental investigation of PtBi 1.6 via second harmonic generation (SHG), single-crystal x-ray diffraction, magnetic susceptibility, and electrical resistivity measurements. While bulk structural, magnetic, and electrical properties show no phase transitions below room temperature, the temperature dependence of the SHG intensity reveals two anomalies: one at T* ~ 60 K and another at T x ~ 200 K. Quantitative analysis indicates that the SHG signal results from both the buckled Bi1 surface termination with the 3m symmetry and flat Bi2 surface termination with the m symmetry. However, the anomalies are mainly driven by Bi1 on the surface: (1) T* marks the onset of surface states which is also manifested in the c-axis resistivity drop and (2) T x corresponds to the lowest thermal contraction of the structure and enhanced magnetic susceptibility. Furthermore, this study demonstrates that SHG is a powerful technique for probing surface properties even for noncentrosymmetric materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian

While first-principles density functional theory (DFT)-based models have been effective in capturing the physics of ferroelectric phase transitions in BaTiO 3 , PbTiO 3 , and KNbO 3 , quantitative estimates of the transition temperatures (T C ) have errors that are believed to originate from the errors in estimating lattice constants obtained within the local density approximation (LDA) and generalized gradient approximation (GGA) of DFT. The recently developed strongly constrained and appropriately normed (SCAN) meta-GGA functional has been shown to be quite accurate in the estimation of lattice constants. Here, we present a quantitative analysis of the estimates of ferroelectric ground-state properties of eight perovskite oxides and transition temperatures of BaTiO 3 , PbTiO 3 , and KNbO 3 obtained with molecular dynamics simulations using an effective Hamiltonian derived from the SCAN meta-GGA-based DFT. Relative to LDA, we find an improvement in the estimates of T C , which arises from the changes in the calculated strain-phonon, anharmonic coupling constants, and strength of ferroelectric instabilities, i.e., frequencies of the soft modes. We also assess the errors in T C originating from approximately integrating out the high-energy phonons during construction of the model Hamiltonian through estimates of the effects of fourth-order couplings between the soft mode and higher-energy modes of BaTiO 3 , PbTiO 3 , and KNbO 3 . We find that inclusion of these anharmonic couplings results in deeper double-well energy functions of ferroelectric distortions and further improvement in the estimates of transition temperatures. Consistently improved estimates of lattice constants and transition temperatures with the SCAN meta-GGA calculations augur well for their use in simulations of superlattices or heterostructures of perovskite oxides, in which the effects of lattice matching are critical.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Reentrant metallic behavior in the Weyl semimetal NbP

Here, we report the occurrence of reentrant metallic behavior in the Weyl semimetal NbP. When the applied magnetic field H is above a critical value H c , a reentrance appears as a peak in the temperature-dependent resistivity ρ xx (T) at T=T p , similar to that observed in graphite where it was attributed to local superconductivity. The Tp(H) relationship follows a power-law dependence T p ~(H–H c ) 1/ν where ν can be derived from the temperature dependence of the zero-field resistivity ρ 0 (T)~T ν . From concurrent measurements of the transverse ρ xx (T) and Hall ρ xy (T) magnetoresistivities, we reveal a clear correlation between the rapidly increasing ρ xy (T) and the occurrence of a peak in the ρ xx (T) curve. Quantitative analysis indicates that the reentrant metallic behavior arises from the competition of the magnetoconductivity σ xx (T) with an additional component Δσ xx (T)=κHσ xx (T) where κ H =[ρ xy (T)/ρ xx (T)] 2 is the Hall factor. We find that the Hall factor (κ H ≈0.4) at peak temperature T p is nearly field independent, leading to the observed T p (H) relationship. Furthermore, the reentrant metallic behavior in ρ xx (T) also is reflected in the behavior of ρ xx (H) that ranges from nonsaturating at T > 70K to saturation at liquid-helium temperatures. The latter can be explained with the magnetic field dependence of the Hall factor κ H (H). Lastly, our paper demonstrates that a semiclassical theory can account for the “anomalies” in the magnetotransport phenomena of NbP without invoking an exotic mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Direct spectroscopic evidence for mixed-valence Tl in the low carrier-density superconductor Pb 1 - x Tl x Te

Upon doping with Tl the narrow band-gap semiconductor PbTe exhibits anomalously high-temperature superconductivity despite a very low carrier-density as well as signatures of the Kondo effect despite an absence of magnetic moments. These phenomena have been explained by invoking 2e fluctuations of the valence of the Tl dopants, but a direct measurement of the mixed valency implied by such a mechanism has not been reported to date. Here in this work we present the unambiguous observation of multiple valences of Tl in Tl-doped PbTe via photoemission spectroscopy measurements. It is shown via a quantitative analysis that the suppression of the carrier density in compositions exhibiting superconductivity and Kondo-like behavior can be accounted for by mixed valency, thus arguing against a self-compensation scenario proposed elsewhere for this material and strengthening the case for valence fluctuation models. In addition to the identification of Tl + and Tl 3+ a possible third intermediate local charge-density is suggested by full fits to the data, the origins of which are also discussed but remain unclear.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Nanocalorimetric evidence for nematic superconductivity in the doped topological insulator Sr 0.1 Bi 2 Se 3

Spontaneous rotational-symmetry breaking in the superconducting state of doped ${\mathrm{Bi}}_{2}{\mathrm{Se}}_{3}$ has attracted significant attention as an indicator for topological superconductivity. High-resolution calorimetry of the single-crystal ${\mathrm{Sr}}_{0.1}{\mathrm{Bi}}_{2}{\mathrm{Se}}_{3}$ provides unequivocal evidence of a twofold rotational symmetry in the superconducting gap by a bulk thermodynamic probe, a fingerprint of nematic superconductivity. The extremely small specific heat anomaly resolved with our high-sensitivity technique is consistent with the material's low carrier concentration proving bulk superconductivity. The large basal-plane anisotropy of ${H}_{c2}$ (${\mathrm{{\Gamma}}}_{\mathrm{exp}}=3.5$) is attributed to a nematic phase of a two-component topological gap structure $\mathbf{{\eta}}=({{\eta}}_{1},{{\eta}}_{2})$ and caused by a symmetry-breaking energy term ${\delta}(|{{\eta}}_{1}{|}^{2}{-}|{{\eta}}_{2}{|}^{2}){T}_{c}$. A quantitative analysis of our data excludes more conventional sources of this twofold anisotropy and provides an estimate for the symmetry-breaking strength ${\delta}{\approx}0.1$, a value that points to an onset transition of the second order parameter component below 2 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Quantum thermodynamics from the nonequilibrium dynamics of open systems: Energy, heat capacity, and the third law

In a series of papers, we intend to take the perspective of open quantum systems and examine from their nonequilibrium dynamics the conditions when the physical quantities, their relations, and the laws of thermodynamics become well defined and viable for quantum many-body systems. We first describe how an open-system nonequilibrium dynamics (ONEq) approach is different from the closed combined system + environment in a global thermal state (CGTs) setup. Only after the open system equilibrates will it be amenable to conventional thermodynamics descriptions, thus quantum thermodynamics (QTD) comes at the end rather than assumed in the beginning. The linkage between the two comes from the reduced density matrix of ONEq in that stage having the same form as that of the system in the CGTs. We see the open-system approach having the advantage of dealing with nonequilibrium processes as many experiments in the near future will call for. Because it spells out the conditions of QTD's existence, it can also aid us in addressing the basic issues in quantum thermodynamics from first principles in a systematic way. We then study one broad class of open quantum systems where the full nonequilibrium dynamics can be solved exactly, that of the quantum Brownian motion of N strongly coupled harmonic oscillators, interacting strongly with a scalar-field environment. In this paper, we focus on the internal energy, heat capacity, and the third law. We show for this class of physical models, amongst other findings, the extensive property of the internal energy, the positivity of the heat capacity, and the validity of the third law from the perspective of the behavior of the heat capacity toward zero temperature. These conclusions obtained from exact solutions and quantitative analysis clearly disprove claims of negative specific heat in such systems and dispel allegations that in such systems the validity of the third law of thermodynamics relies on quantum entanglement. They are conceptually and factually unrelated issues. As a result, entropy and entanglement will be the main theme of our second paper on this subject matter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Models for randomly distributed nanoscopic domains on spherical vesicles

The existence of lipid domains in the plasma membrane of biological systems has proven controversial, primarily due to their nanoscopic size—a length scale difficult to interrogate with most commonly used experimental techniques. Scattering techniques have recently proven capable of studying nanoscopic lipid domains populating spherical vesicles. However, the development of analytical methods able of predicting and analyzing domain pair correlations from such experiments has not kept pace. In our work, we developed models for the random distribution of monodisperse, circular nanoscopic domains averaged on the surface of a spherical vesicle. Specifically, the models take into account (i) intradomain correlations corresponding to form factors and interdomain correlations corresponding to pair distribution functions, and (ii) the analytical computation of interdomain correlations for cases of two and three domains on a spherical vesicle. In the case of more than three domains, these correlations are treated either by Monte Carlo simulations or by spherical analogs of the Ornstein-Zernike and Percus-Yevick (PY) equations. Importantly, the spherical analog of the PY equation works best in the case of nanoscopic size domains, a length scale that is mostly inaccessible by experimental approaches such as, for example, fluorescent techniques and optical microscopies. The analytical form factors and structure factors of nanoscopic domains populating a spherical vesicle provide a new and important framework for the quantitative analysis of experimental data from commonly studied phase-separated vesicles used in a wide range of biophysical studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Suppression of Alfven Modes on the National Spherical Torus Experiment Upgrade with Outboard Beam Injection [Suppression of Alfven Modes on the NSTX-U with Outboard Beam Injection]

In this paper we present data from experiments on the National Spherical Torus Experiment Upgrade, where it is shown for the first time that small amounts of high pitch-angle beam ions can strongly suppress the counterpropagating global Alfven eigenmodes (GAE). GAE have been implicated in the redistribution of fast ions and modification of the electron power balance in previous experiments on NSTX. The ability to predict the stability of Alfven modes, and developing methods to control them, is important for fusion reactors like the International Tokamak Experimental Reactor, which are heated by a large population of nonthermal, super-Alfvenic ions consisting of fusion generated alpha's and beam ions injected for current profile control. We present a qualitative interpretation of these observations using an analytic model of the Doppler-shifted ion-cyclotron resonance drive responsible for GAE instability which has an important dependence on k(perpendicular to rho L). A quantitative analysis of this data with the HYM stability code predicts both the frequencies and instability of the GAE prior to, and suppression of the GAE after the injection of high pitch-angle beam ions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Efficient First-Principles Methodology for the Calculation of the All-Phonon Inelastic Scattering in Solids

Inelastic scattering experiments are key methods for mapping the full dispersion of fundamental excitations of solids in the ground as well as nonequilibrium states. A quantitative analysis of inelastic scattering in terms of phonon excitations requires identifying the role of multiphonon processes. Here, we develop an efficient first-principles methodology for calculating the all-phonon quantum mechanical structure factor of solids. We demonstrate our method by obtaining excellent agreement between measurements and calculations of the diffuse scattering patterns of black phosphorus, showing that multiphonon processes play a substantial role. The present approach constitutes a step towards the interpretation of static and time-resolved electron, x-ray, and neutron inelastic scattering data.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Predicting Phonon-Induced Spin Decoherence from First Principles: Colossal Spin Renormalization in Condensed Matter

Developing a microscopic understanding of spin decoherence is essential to advancing quantum technologies. Electron spin decoherence due to atomic vibrations (phonons) plays a special role as it sets an intrinsic limit to the performance of spin-based quantum devices. Two main sources of phonon-induced spin decoherence—the Elliott-Yafet and Dyakonov-Perel mechanisms—have distinct physical origins and theoretical treatments. Here, we show calculations that unify their modeling and enable accurate predictions of spin relaxation and precession in semiconductors. We compute the phonon-dressed vertex of the spin-spin correlation function with a treatment analogous to the calculation of the anomalous electron magnetic moment in QED. We find that the vertex correction provides a giant renormalization of the electron spin dynamics in solids, greater by many orders of magnitude than the corresponding correction from photons in vacuum. Finally, our Letter demonstrates a general approach for quantitative analysis of spin decoherence in materials, advancing the quest for spin-based quantum technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Structural Chirality of Polar Skyrmions Probed by Resonant Elastic X-Ray Scattering

An escalating challenge in condensed-matter research is the characterization of emergent orderparameter nanostructures such as ferroelectric and ferromagnetic skyrmions. Their small length scales coupled with complex, three-dimensional polarization or spin structures makes them demanding to trace out fully. Resonant elastic x-ray scattering (REXS) has emerged as a technique to study chirality in spin textures such as skyrmions and domain walls. It has, however, been used to a considerably lesser extent to study analogous features in ferroelectrics. Here, in this study, we present a framework for modeling REXS from an arbitrary arrangement of charge quadrupole moments, which can be applied to nanostructures in materials such as ferroelectrics. With this, we demonstrate how extended reciprocal space scans using REXS with circularly polarized x rays can probe the three-dimensional structure and chirality of polar skyrmions. Measurements, bolstered by quantitative scattering calculations, show that polar skyrmions of mixed chirality coexist, and that REXS allows valuation of relative fractions of right- and left-handed skyrmions. Our quantitative analysis of the structure and chirality of polar skyrmions highlights the capability of REXS for establishing complex topological structures toward future application exploits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Quantifying Memory in Spin Glasses

Rejuvenation and memory, long considered the distinguishing features of spin glasses, have recently been proven to result from the growth of multiple length scales. This insight, enabled by simulations on the Janus II supercomputer, has opened the door to a quantitative analysis. We combine numerical simulations with comparable experiments to introduce two coefficients that quantify memory. A third coefficient has been recently presented by Freedberg et al. Here, we show that these coefficients are physically equivalent by studying their temperature and waiting-time dependence.

36 MATERIALS SCIENCE↗