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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Room temperature polar and weak-ferromagnetic oxide with low dielectric loss

Single-phase materials that are simultaneously ferroelectric and ferromagnetic at room temperature are promising for devices such as non-volatile random-access memory. Perovskite BiFeO 3 which crystallizes in the polar rhombohedral structure (R3c) is ferroelectric and antiferromagnetic at room temperature. Here, we report a family of perovskite oxides in the BiFeO 3 – Bi 2/3 TiO 3 – ATiO 3 (where A 2+ is divalent alkaline earth metal ions e.g., Ca 2+ , Sr 2+ , Ba 2+ ) ternary phase diagram that is polar as well as weak ferromagnetic above room temperature. The composition (Bi 0.9167 A 0.075 )(Fe 0.9 Ti 0.1 )O 3 crystallizes in the polar rhombohedral structure space group R3c as corroborated by powder X-ray and neutron diffraction analysis. The nearly pure A-site perovskite possesses a long-range magnetic ordering above room temperature. Finally, these perovskites show a low dielectric loss, and the electrical response is dominated by grain contributions below 723 K.

42 ENGINEERING↗
DOE OSTI2025

Structural, magnetic, optical, dielectric and electronic properties of R 2 NiIrO 6 (R = Pr and Nd): A comprehensive experimental and theoretical investigation

Double perovskites are highly promising materials capable of exhibiting a wide variety of phenomena. In this work, we perform a comprehensive experimental and theoretical study of polycrystalline R 2 NiIrO 6 (R = Pr and Nd) compounds. Both compounds were synthesised using the solid-state reaction method. Rietveld refinement confirmed a monoclinic structure with the P2 1 /n space group for both compounds. The scanning electron images showed the average grain sizes of 0.55 μm for R = Pr and 0.46 μm for R = Nd. Fourier transform infrared ra- diation spectra of the two compounds presented two intense bands at 470 cm -1 and 540 cm -1 . The optical measurements revealed that the band gaps of the compounds were in the visible absorption range. The field- cooled magnetisation - field hysteresis measurements indicated exchange bias properties in the synthesised compounds at low temperatures. Both temperature and frequency variation of dielectric constant and loss tangent measurements were conducted. The frequency-dependent ac conductivity measurements indicated that the conductivity increases with the increase of frequency as well as temperature. The Nd 2 NiIrO 6 compound showed lower ac conductivities compared to its isostructural Pr 2 NiIrO 6 compound. The atomic and electronic structures of Nd 2 NiIrO 6 and Pr 2 NiIrO 6 were explored using the spin-polarised calculations performed within the DFT+U method. Our results suggested that the inclusion of on-site correlations and repulsions for the d-states of atoms was necessary in order to obtain finite band gaps of Nd 2 NiIrO 6 and Pr 2 NiIrO 6 systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Control of wakefield in sub-THz dielectric-lined waveguides using multiple-bunch excitation

Beam-driven wakefield accelerators offer the potential to achieve accelerating fields approaching the sub-GV/m range, paving the way for compact and cost-effective next-generation high-energy colliders. This method typically employs a two-bunch system: a drive bunch that excites an electromagnetic wakefield in a solid-state or plasma medium, and a witness bunch that extracts energy from the wake for acceleration. Our research focuses on two key challenges in wakefield acceleration using structures. First, we investigate strategies to suppress transverse instabilities by employing non-cylindrical geometries that damp dipole modes. Second, we explore methods to precisely terminate the wakefield after the interaction region, thereby improving the efficiency of energy transfer. This paper presents detailed simulation results and the corresponding experimental design developed to validate these concepts. Furthermore, the proposed experiment will be carried out at the Argonne Wakefield Accelerator (AWA) facility, focusing on controlling wakefield duration through tailored drive and witness bunch configurations and evaluating dielectric-lined structures with non-cylindrical cross sections.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Rotational Dynamics of an Amphidynamic Zirconium Metal–Organic Framework Determined by Dielectric Spectroscopy

A zirconium metal–organic framework with a difluorophenylene rotator bearing a permanent electric dipole of ~3.2 D was synthesized, and its rotational motion was analyzed by temperature- and frequency-dependent broadband dielectric spectroscopy. While solid-state NMR confirms fast rotation qualitatively, the dissipation factors measured between 113 and 153 K suggested an activation energy E a = 2.6 kcal/mol, but deviations from a single Debye relaxation suggested a dynamic process that cannot be accounted for by a well-defined potential with a single activation barrier. The dynamic heterogeneity of the dipolar rotor was confirmed by analysis in terms of a Cole–Cole relaxation, which suggested a mean barrier of ~1.9 kcal/mol, with a heterogeneity that decreases as temperature increases. Based on the single-crystal structure, we propose that the kinetic heterogeneity results from a temperature-dependent potential where rotation motion is mediated by the escape of the rotator from an energy well created by a double Ph–H···F–Ph hydrogen bond.

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

Monitoring Depolymerization in Mesopores Using Dynamic Properties of Polymeric Melt Accessed via Dielectric Spectroscopy

Traditional design principles for heterogeneous catalysis guide the use of catalytic particles with mesosized (∼2–50 nm) pores to increase the number of surface-active sites by way of an increased surface area. However, the entry of long-chain polymers into such pores may be significantly limited by the size and entanglement of polymers in the melt state, thereby decreasing the number of accessible sites. Assessment of catalyst performance from traditional reactor-based studies averages over intrapore reaction events as well as reactions on the surface of a particle, resulting in an inability to distinguish between differences in site accessibility and activity. Techniques that assess the intrapore performance can inform the design of future heterogeneous catalysts for polymer upcycling. In this work, we demonstrate the use of broadband dielectric spectroscopy to monitor depolymerization of a polymer melt within mesopores via changes in the segmental relaxation time scale of amorphous polymer chains. In particular, we highlight the use of an anodic aluminum oxide (AAO) membrane as a readily available model for catalyst pores with a well-characterized pore morphology. The decrease in the segmental relaxation (α-relaxation) time of the melt with increasing chain scission emerges as a measure of the extent of polymer deconstruction inside mesopores. To demonstrate the utility of this technique, we demonstrate the decomposition of two commercial poly(propylene carbonate) polymers with different decomposition rates within mesopores. As the polymers depolymerize, their segmental relaxation time decreases as the molecular weight decreases (as predicted by the Fox–Flory equation). The BDS-measured change in segmental relaxation time mirrors the expected trend based on change in molecular weight measured by size exclusion chromatography.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Cascaded Optical Nonlinearities in Dielectric Metasurfaces

Since the discovery of the laser, optical nonlinearities have been at the core of efficient light conversion sources. Typically, thick transparent crystals or quasi-phase matched waveguides are utilized in conjunction with phase-matching techniques to select a single parametric process. In recent years, due to the rapid developments in artificially structured materials, optical frequency mixing has been achieved at the nanoscale in subwavelength resonators arrayed as metasurfaces. Phase matching becomes relaxed for these wavelength-scale structures, and all allowed nonlinear processes can, in principle, occur on an equal footing. This could promote harmonic generation via a cascaded (consisting of several frequency mixing steps) process. However, so far, all reported work on dielectric metasurfaces have assumed frequency mixing from a direct (single step) nonlinear process. In this work, we prove the existence of cascaded second-order optical nonlinearities by analyzing the second- and third-wave mixing from a highly nonlinear metasurface in conjunction with polarization selection rules and crystal symmetries. We find that the third-wave mixing signal from a cascaded process can be of comparable strength to that from conventional third-harmonic generation and that surface nonlinearities are the dominant mechanism that contributes to cascaded second-order nonlinearities in our metasurface.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nanoscale-femtosecond dielectric response of Mott insulators captured by two-color near-field ultrafast electron microscopy

Characterizing and controlling the out-of-equilibrium state of nanostructured Mott insulators hold great promises for emerging quantum technologies while providing an exciting playground for investigating fundamental physics of strongly-correlated systems. Here, we use two-color near-field ultrafast electron microscopy to photo-induce the insulator-to-metal transition in a single VO 2 nanowire and probe the ensuing electronic dynamics with combined nanometer-femtosecond resolution (10 –21 m • s). We take advantage of a femtosecond temporal gating of the electron pulse mediated by an infrared laser pulse, and exploit the sensitivity of inelastic electron-light scattering to changes in the material dielectric function. By spatially mapping the near-field dynamics of an individual nanowire of VO 2 , we observe that ultrafast photo-doping drives the system into a metallic state on a timescale of ~150 fs without yet perturbing the crystalline lattice. Due to the high versatility and sensitivity of the electron probe, our method would allow capturing the electronic dynamics of a wide range of nanoscale materials with ultimate spatiotemporal resolution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

A low power flexible dielectric barrier discharge disinfects surfaces and improves the action of hydrogen peroxide

There is an urgent need for disinfection and sterilization devices accessible to the public that can be fulfilled by innovative strategies for using cold atmospheric pressure plasmas. Here, we demonstrate a successful novel combination of a flexible printed circuit design of a dielectric barrier discharge (flex-DBD) with an environmentally safe chemical reagent for surface decontamination from bacterial contaminants. Flex-DBD operates in ambient air, atmospheric pressure, and room temperature without any additional gas flow at a power density not exceeding 0.5 W/cm 2 . The flex-DBD activation of a 3% hydrogen peroxide solution results in the reduction in the bacterial load of a surface contaminant of > 6log 10 in 90 s, about 3log 10 and 2log 10 better than hydrogen peroxide alone or the flex-DBD alone, respectively, for the same treatment time. We propose that the synergy between plasma and hydrogen peroxide is based on the combined action of plasma-generated OH · radicals in the hydrogen peroxide solution and the reactive nitrogen species supplied by the plasma effluent. A scavenger method verified a significant increase in OH · concentration due to plasma treatment. Novel in-situ FTIR absorption spectra show the presence of O 3 , NO 2 , N 2 O, and other nitrogen species. Ozone dissolving in the H 2 O 2 solution can effectively generate OH · through a peroxone process. The addition of the reactive nitrogen species increases the disinfection efficiency of the hydroxyl radicals and other oxygen species. Hence, plasma activation of a low concentration hydrogen peroxide solution, using a hand-held flexible DBD device results in a dramatic improvement in disinfection.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Experimentally revealing anomalously large dipoles in the dielectric of a quantum circuit

Quantum two-level systems (TLSs) intrinsic to glasses induce decoherence in many modern quantum devices, such as superconducting qubits. Although the low-temperature physics of these TLSs is usually well-explained by a phenomenological standard tunneling model of independent TLSs, the nature of these TLSs, as well as their behavior out of equilibrium and at high energies above 1 K, remain inconclusive. Here we measure the non-equilibrium dielectric loss of TLSs in amorphous silicon using a superconducting resonator, where energies of TLSs are varied in time using a swept electric field. Our results show the existence of two distinct ensembles of TLSs, interacting weakly and strongly with phonons, where the latter also possesses anomalously large electric dipole moment. These results may shed new light on the low temperature characteristics of amorphous solids, and hold implications to experiments and applications in quantum devices using time-varying electric fields.

36 MATERIALS SCIENCE↗
DOE OSTI2025

First-principles study of structural, elastic, electronic, transport properties, and dielectric breakdown of Cs 2 Te photocathode

The pursuit to operate photocathodes at high accelerating gradients to increase brightness of electron beams is gaining interests within the accelerator community, particularly for applications such as free electron lasers (FEL) and compact accelerators. Cesium telluride (Cs 2 Te) is a widely used photocathode material and it is presumed to offer resilience to higher gradients because of its wider band gap compared to other semiconductors. Despite its advantages, crucial material properties of Cs 2 Te remain largely unknown both in theory and experiments. In this study, we employ first-principles calculations to provide detailed structural, elastic, electronic and transport properties of Cs 2 Te. It is found that Cs 2 Te has an intrinsic mobility of 20 cm 2 /Vs for electrons and 2.0 cm 2 /Vs for holes at room temperature. The low mobility is primarily limited by the strong polar optical phonon scattering. Cs 2 Te also exhibits ultralow lattice thermal conductivity of 0.2 W/(m*K) at room temperature. Based on the energy gain/loss balance under external field and electron–phonon scattering, we predict that Cs 2 Te has a dielectric breakdown field in the range from ~ 60 to ~ 132 MV/m at room temperature dependent on the doping level of Cs 2 Te. Our results are crucial to advance the understanding of applicability of Cs 2 Te photocathodes for high-gradient operation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A new metric to control nucleation and grain size distribution in hybrid organic–inorganic perovskites by tuning the dielectric constant of the antisolvent

In perovskite research, there is a widely exploited but poorly explained phenomenon in which the addition of “antisolvents (ATS)” to precursor solutions results in higher-quality films. We explain the mechanism and driving force underlying an antisolvent-driven solvent extraction process. Density functional theory calculations uncover the defining effects of antisolvent choice on the extent of complexation between a lead salt and a methylammonium cation in solution. We experimentally validate the computational results using ultraviolet-visible spectroscopy and 207 Pb nuclear magnetic spectroscopy of methylammonium lead iodide solutions, containing both a processing solvent and an antisolvent. Furthermore, we uncover, and subsequently identify, the appearance of new species in solution as a result of the addition of the antisolvent. Furthermore, we observe that the choice of antisolvent has a substantial effect on the nature of the complexation of the methylammonium lead iodide (MAPbI 3 ) precursor species, whose origin we explain at an atomic level; specifically, the lower the dielectric of the antisolvent, the stronger the intermolecular binding energy between methylammonium cation (MA + ) cation and PbI 3 - plumbate, independent of the solvent or antisolvent interaction with the lead salt. Thin films were characterized using scanning electron microscopy; images of the films show how the addition of an antisolvent influences and, importantly, can be used to alter thin-film grain size. Grain size and distribution in thin films is reflected by the choice of antisolvent, promoting slower nucleation rates, a lower nucleation density, and hence larger final grain size.

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

Breakdown and Discharge Characteristics of High Repetition Frequency Nanosecond Pulsed Air Dielectric Barrier Discharge

This study explores the breakdown characteristics and discharge modes in a parallel plate air dielectric barrier discharge system using repetitive nanosecond pulses, with pulse repetition frequencies (PRFs) from 0.1 to 100 kHz. It examines how pulse parameters—PRF, pulse number and gas pressure—affect the memory effect, leveraging current and voltage measurements, fast imaging and optical emission spectroscopy. The findings show that higher PRFs lead to a reduction in breakdown voltage well below the streamer breakdown threshold. We argue that this effect may be attributed to the cumulative buildup of metastable species and negative ions in the discharge gap which could sustain free electrons in‐between the voltage pulses. Despite observing increased energy deposition with higher PRFs, the impact on filament formation was minimal, highlighting a strong dependence of discharge morphology on the accumulation of plasma‐produced species. This research studies provides valuable insights for controlling discharge regimes in applications such as plasma‐assisted combustion, surface treatment and air treatment by clarifying the interactions between discharge mechanisms at different PRFs and pressures.

42 ENGINEERING↗
DOE OSTI2021

Demystifying the Stern layer at a metal–electrolyte interface: Local dielectric constant, specific ion adsorption, and partial charge transfer

Electric double layer (EDL) represents one of the most basic concepts in electrochemistry and is pertinent to diverse engineering applications ranging from electrocatalysis to energy storage. Whereas phenomenological and coarse-grained models have been long established to describe ionic distributions in the diffuse layer, a faithful prediction of the physicochemical properties of the electrode–electrolyte interface from a molecular perspective remains a daunting challenge. In this work, we investigate the charging behavior of an Ag (111) electrode in NaF aqueous solutions leveraging experimental results and theoretical calculations based on the classical density functional theory for ion distributions in the diffuse layer and on the joint density functional theory (JDFT) for the electronic structure. When the Ag electrode is applied with a negative voltage, the surface charge density can be reasonably described by assuming a neutral Stern layer with the dielectric constant dependent on the local electric field as predicted by the Kirkwood equation. However, the specific adsorption of F− ions must be considered when the electrode is positively charged and the fluoride adsorption can be attributed to both physical and chemical interactions. Qualitatively, F− binding and partial charge transfer are supported by JDFT calculations, which predict an increased binding energy as the voltage increases. Our findings shed insight on the molecular characteristics of the Stern layer and the charge behavior of adsorbed species not specified by conventional EDL models.

Wang, Xuepeng (ORCID:0000000285704546)↗