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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Designing antiphase boundaries by atomic control of heterointerfaces

Significance The mechancial and transport properties of every material are intimately coupled to the generation and formation of defects. In many systems, the nucleation process of defects is highly unpredictable due to the multiple coexisting nucleation mechanisms. A strategy to design and manipulate defect nucleation and formation can improve our understanding and in principle lead to the ability to control performance. Here we present a simple approach of designing 2D defects—named antiphase boundaries—using an atomic-controlled high-quality interface. These defects have a well-defined origin, location, and nucleation mechanism. Via advanced synthesis technology, atomically resolved electron microscopy, and theory, we reveal that these defects display distinctive properties such as physical merging and antipolar structural phases to potentially achieve memory devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Emergent ferromagnetism and unusual irreversible magnetoresistance in an intercalated van der Waals antiferromagnet

Orthorhombic air-stable two-dimensional (2D) antiferromagnet (AFM) CrSBr has attracted much research interest lately thanks to its rich magnetic behaviors together with its remarkable electronic, excitonic, and polaritonic properties. Here, we report a reliable electrochemical intercalation method by inserting large tetrabutylammonium (TBA + ) ions into CrSBr layers. Magnetically, such intercalation efficiently suppresses the interlayer AFM and induces a ferromagnetic (FM) order with a much-enhanced transition temperature up to 200 K, nearly 70 K higher than the AFM onset of 132 K in pristine CrSBr. Electronically, the TBA + intercalation not only increases the electric conductivity of CrSBr, which is further enhanced by magnetic fields, but also introduces a giant negative irreversible magnetoresistance. This work demonstrates the tunable magnetic and electronic properties of CrSBr as well as their interplay, paving the way for advanced spintronic and magnetic memory devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Charged particle tracking in real-time using a full-mesh data delivery architecture and associative memory techniques

We present a flexible and scalable approach to address the challenges of charged particle track reconstruction in real-time event filters (Level-1 triggers) in collider physics experiments. The method described here is based on a full-mesh architecture for data distribution and relies on the Associative Memory approach to implement a pattern recognition algorithm that quickly identifies and organizes hits associated to trajectories of particles originating from particle collisions. We describe a successful implementation of a demonstration system composed of several innovative hardware and algorithmic elements. The implementation of a full-size system relies on the assumption that an Associative Memory device with the sufficient pattern density becomes available in the future, either through a dedicated ASIC or a modern FPGA. We demonstrate excellent performance in terms of track reconstruction efficiency, purity, momentum resolution, and processing time measured with data from a simulated LHC-like tracking detector.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Machine learning-based interatomic potential development and phase transition analysis of ferroelectric hafnium dioxide

The ferroelectric phase (𝑃⁢𝑐⁢𝑎⁢2 1 , which is in orthorhombic symmetry) of hafnium dioxide (HfO 2 ) has gained much attention due to its potential applications in nanoelectronics and advanced memory devices. However, its complex phase behavior under external stimuli, such as pressure and temperature, remains a subject of intense investigation. This study focuses on developing a machine learning-based interatomic potential (MLIP) that is trained with data from density-functional theory (DFT) calculations to simulate phase transitions and mechanical properties of HfO 2 . The developed MLIP predicts lattice parameters, equations of state, bulk and shear moduli, and elastic constants that closely align with DFT predictions for several phases and at various pressures. Once validated, the MLIP is used to investigate the phase transitions of ferroelectric HfO 2 (𝑃⁢𝑐⁢𝑎⁢2 1 ) under both isobaric and constant stress conditions at elevated temperatures ranging from 200 to 2500 K. We used several complementary methods, including local symmetry identification, radial distribution function, and x-ray diffraction characterization, to identify interesting phase transitions among several competitive hafnia phases predicted from our simulations. The suggested methods uniformly reveal that under pure deviatoric condition, the system favors a transition from the orthorhombic 𝑃⁢𝑐⁢𝑎⁢2 1 phase to a tetragonal (𝑃⁢4 2 /𝑛⁢𝑚⁢𝑐) phase, whereas a zero stress condition drives the system from the 𝑃⁢𝑐⁢𝑎⁢2 1 phase to another orthorhombic (𝑃⁢𝑏⁢𝑐⁢𝑛) phase. These findings provide crucial insights into stress and temperature-induced phase behavior of hafnia, guiding future experimental and theoretical studies for optimizing hafnia-based ferroelectric devices.

Ferroelectric HfO2↗
DOE OSTI2019

Nonvolatile Multilevel States in Multiferroic Tunnel Junctions

Manipulation of tunneling spin-polarized electrons via a ferroelectric interlayer sandwiched between two ferromagnetic electrodes, dubbed multiferroic tunnel junctions (MFTJs), can be achieved not only by the magnetic alignment of two ferromagnets, but also by the electric polarization of the ferroelectric interlayer; this provides great opportunities for next-generation multistate memory devices. Here, we show that a La 0.67 Sr 0.33 MnO 3 (LSMO)/PbZr 0.2 Ti 0.8 O 3 (PZT)/Co structured MFTJ device can exhibit multilevel resistance states in the presence of gradually reversed ferroelectric domains via tunneling electroresistance and tunneling magnetoresistance, respectively. Nonvolatile ferroelectric control in the MFTJ can be attributed to separate contributions that arise from two independent ferroelectric channels in the PZT interlayer with opposite polarization. Our study shows the dominant role of “mixed” ferroelectric states on achieving accumulative electrical modulation of multilevel resistance states in MFTJs; thus paving the way for multifunctional device applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Correlation Between Corrugation-Induced Flexoelectric Polarization and Conductivity of Low-Dimensional Transition Metal Dichalcogenides

The tunability of polar and semiconducting properties of low-dimensional transition metal dichalcogenides (TMDs) have propelled them to the forefront of fundamental and applied physical research. These materials can vary their electrophysical properties from nonpolar to ferroelectric, and from direct-band semiconducting to metallic. In addition to classical controlling factors, such as field effect, composition, and doping, new degrees of freedom emerge in TMDs due to the curvature-induced electron redistribution and the associated changes in electronic properties. Here we theoretically explore the elastic and electric fields, flexoelectric polarization and free charge density for a TMD nanoflake placed on a rough substrate with a sinusoidal corrugation profile. Finite element modelling results for different flake thickness and corrugation depth yield insights into the flexoelectric nature of the out-of-plane electric polarization and establish the unambiguous correlation between the polarization and static conductivity modulation. The modulation is caused by the coupling between the deformation potential and inhomogeneous elastic strains, which evolve in the TMD nanoflake due to the adhesion between the flake surface and corrugated substrate. We reveal a pronounced maximum in the thickness dependences of the electron and hole conductivity of MoS 2 and MoTe 2 nanoflakes placed on a corrugated substrate, which opens the way for the optimization of their geometry towards significant improvement in their polar and electronic properties, necessary for advanced applications in nanoelectronics and memory devices. Specifically, the obtained results can be useful for the development of nanoscale straintronic devices based on the bended MoS 2 , MoTe 2 , and MoSTe nanoflakes, such as diodes and bipolar transistors with a bending-controllable sharpness of p-n junctions.

42 ENGINEERING↗
DOE OSTI2021

Temperature effects in spin-dependent Hall currents in an ideal skyrmion gas

The quest of novel reliable and fast performing logic and memory elements in classical and quantum computing requires discoveries of new effects in novel quantum materials. Skyrmions are such magnetic textures where electron scattering can essentially change the shape and location of the skyrmion, which can be used as a memory element being more efficient than domain walls as memory device in classical computing. Because the skyrmion motion is sensitive even to very small currents, we study electron scattering by skyrmions in an ideal skyrmion gas in ferromagnetic environment. In such systems, the direct and Hall currents become spin-dependent. For applications it is important to consider a Hall effect in the whole range of temperatures under the assumption of the skyrmion existence. In this study we find the nonmonotonic temperature dependence of the direct spin-up conductivity, i. e., the conductivity for the current directed along the applied electric field due to the electrons with the spin parallel to the ferromagnetic moment. Such a behavior contradicts the traditional understanding where the temperature only increases the value of the conductivity. The spin-down Hall conductivity is found to be even more dramatic exhibiting the conductivity sign change (i.e., the change in the current direction) with temperature for small skyrmion sizes. The found effects strongly depend on Fermi energy. The most pronounced dependencies take place if the Fermi energy is slightly below and above the bottom of the upper (spin-down) energy band of an ideal 2D electron gas. In addition, we also find that the direct and Hall resistivities, ρ xx and ρ xy , are independent of the exchange integral J for 2J > ε F .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Chiral magnetic excitations in FeGe films

Although chiral magnetic materials have emerged as a potential ingredient in future spintronic memory devices, there are few comprehensive studies of magnetic properties in scalably grown thin films. We present growth, systematic physical and magnetic characterization, and microwave absorption spectroscopy of B20 FeGe thin films. We also perform micromagnetic simulations and apply analytical theory to understand the dynamical magnetic behavior of this material. We find magnetic resonance features in both the helical and field-polarized magnetic states, which are well explained by micromagnetic simulations and analytical calculations. In particular, we show the resonant enhancement of spin waves along the FeGe film thickness that has a wave vector matching the helical vector. Using our analytic model, we also describe the resonance frequency of a helical magnetic state in bulk materials and thin films, which depends strongly on its untwisting field. Our results pave the way for understanding and manipulating high frequency spin waves in thin-film chiral magnet FeGe near room temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Extremely large nonsaturating magnetoresistance and ultrahigh mobility due to topological surface states in the metallic Bi 2 Te 3 topological insulator

Here, weak antilocalization (WAL) effects in Bi 2 Te 3 single crystals have been investigated at high and low bulk charge carrier concentrations. At low charge carrier density the WAL curves scale with the normal component of the magnetic field, demonstrating the dominance of topological surface states in magnetoconductivity. At high charge carrier density the WAL curves scale with neither the applied field nor its normal component, implying a mixture of bulk and surface conduction. WAL due to topological surface states shows no dependence on the nature (electrons or holes) of the bulk charge carriers. The observations of an extremely large, non-saturating magnetoresistance, and ultrahigh mobility in the samples with lower carrier density further support the presence of surface states. The physical parameters characterizing the WAL effects are calculated using the Hikami-Larkin-Nagaoka formula. At high charge carrier concentrations, there is a greater number of conduction channels and a decrease in the phase coherence length compared to low charge carrier concentrations. The extremely large magnetoresistance and high mobility of topological insulators have great technological value and can be exploited in magneto-electric sensors and memory devices.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Evolution of topological skyrmions across the spin reorientation transition in Pt/Co/Ta multilayers

Magnetic skyrmions in multilayers are particularly appealing as next generation memory devices due to their topological compact size, the robustness against external perturbations, the capability of electrical driving and detection, and the compatibility with the existing spintronic technologies. To date, Néel-type skyrmions at room temperature (RT) have been studied mostly in multilayers with easy-axis magnetic anisotropy. Here in this paper, we systematically broadened the evolution of magnetic skyrmions with sub-50-nm size in a series of Pt/Co/Ta multilayers where the magnetic anisotropy is tuned continuously from easy axis to easy plane by increasing the ferromagnetic Co layer thickness. The existence of nontrivial skyrmions is identified via the combination of in situ Lorentz transmission electron microscopy (L-TEM) and Hall transport measurements. A high density of magnetic skyrmions over a wide temperature range is observed in the multilayers with easy-plane anisotropy, which will stimulate further exploration for new materials and accelerate the development of skyrmion-based spintronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Depth-resolved charge reconstruction at the LaNi O 3 / CaMn O 3 interface

Here, rational design of low-dimensional electronic phenomena at oxide interfaces is currently considered to be one of the most promising schemes for realizing new energy-efficient logic and memory devices. An atomically abrupt interface between paramagnetic LaNiO 3 and antiferromagnetic CaMnO 3 exhibits interfacial ferromagnetism, which can be tuned via a thickness-dependent metal-insulator transition in LaNiO 3 . Once fully understood, such emergent functionality could turn this archetypal Mott-interface system into a key building block for the above-mentioned future devices. Here, we use depth-resolved standing-wave photoemission spectroscopy in conjunction with scanning transmission electron microscopy and x-ray absorption spectroscopy, to demonstrate a depth-dependent charge reconstruction at the LaNiO 3 /CaMnO 3 interface. Our measurements reveal an increased concentration of Mn 3+ and Ni 2+ cations at the interface, which create an electronic environment favorable for the emergence of interfacial ferromagnetism mediated via the Mn 4+ -Mn 3+ ferromagnetic double exchange and Ni 2+ -O-Mn 4+ superexchange mechanisms. Our findings suggest a strategy for designing functional Mott oxide heterostructures by tuning the interfacial cation characteristics via controlled manipulation of thickness, strain, and ionic defect states.

36 MATERIALS SCIENCE↗
DOE OSTI2010

Superradiant scattering of electromagnetic waves emitted from disk around Kerr black holes

We study electromagnetic perturbations around a Kerr black hole surrounded by a thin disk on the equatorial plane. Our main purpose is to reveal the black hole superradiance of electromagnetic waves emitted from the disk surface. The outgoing Kerr-Schild field is used to describe the disk emission, and the superradiant scattering is represented by a vacuum wave field which is added to satisfy the ingoing condition on the horizon. The formula to calculate the energy flux on the disk surface is presented, and the energy transport in the disk-black hole system is investigated. Within the low-frequency approximation we find that the energy extracted from the rotating black hole is mainly transported back to the disk, and the energy spectrum of electromagnetic waves observed at infinity is also discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

3D Imaging and Manipulation of Subsurface Selenium Vacancies in PdSe 2

Two-dimensional materials such as layered transition-metal dichalcogenides (TMDs) are ideal platforms for studying defect behaviors, an essential step towards defect engineering for novel material functions. Here, we image the 3D lattice locations of selenium-vacancy V Se defects and manipulate them using a scanning tunneling microscope (STM) near the surface of PdSe 2 , a recently discovered pentagonal layered TMD. The V Se show a characterisitc charging ring in a spatially resolved conductance map, based on which we can determine its subsurface lattice location precisely. Using the STM tip, not only can we reversibly switch the defect states between charge neutral and charge negative, but also trigger migrations of V Se defects. This allows a demonstration of direct “writing” and “erasing” of atomic defects and tracing the diffusion pathways. First-principles calculations reveal a small diffusion barrier of V Se in PdSe 2 , which is much lower than S vacancy in MoS 2 or an O vacancy in TiO 2 . As a result, this finding opens an opportunity of defect engineering in PdSe 2 for such as controlled phase transformations and resistive-switching memory device application.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Electric-Field Control of Magnetization, Jahn-Teller Distortion, and Orbital Ordering in Ferroelectric Ferromagnets

Controlling the direction of the magnetization by an electric field in multiferroics that are both ferroelectric and strongly ferromagnetic will open the door to the design of the next generation of spintronics and memory devices. Using first-principles simulations, we report that the discovery that the PbTiO 3 /LaTiO 3 (PTO/LTO) superlattice possesses such highly desired control, as evidenced by the electric-field-induced rotation of 90° and even a possible full reversal of its magnetization in some cases. Moreover, such systems also exhibit Jahn-Teller distortions, as well as orbital orderings, that are switchable by the electric field, therefore making PTO/LTO of importance for the tuning of electronic properties too. Here, the origin for such striking electric-field controls of magnetization, Jahn-Teller deformations, and orbital orderings resides in the existence of three different types of energetic coupling: one coupling polarization with antiphase and in-phase oxygen octahedral tiltings, a second one coupling polarization with antiphase oxygen octahedra tilting and Jahn-Teller distortions, and finally a biquadratic coupling between antiphase oxygen octahedral tilting and magnetization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Domain morphology and mechanics of the H / T ' transition metal dichalcogenide monolayers

The properties of two-dimensional (2D) transition metal dichalcogenide (TMD) monolayers can be dynamically controlled via strain-induced displacive structural transformations between semiconducting (H) and metallic or semimetallic ( T ' ) crystal structures. The shapes, symmetries, and kinetics of crystalline domains generated during these transformations and the mechanical response of transforming monolayers are of fundamental and applied interest in, e.g., phase change memory devices and the study of topologically protected edge states in quantum spin Hall insulating T ' crystals. We quantitatively characterize T ' domain morphologies during H → T ' transformations in both flat and bendable TMD monolayers using a combination of first principles and continuum calculations. Wulff constructions for MoTe 2 and MoS 2 show that T ' domains within much larger T ' domains are either rhombi of fixed proportions (if nonmisfitting) or rectangles whose aspect ratio $A_R$ increases with domain size $L_0$ (if misfitting). Isolated T ' domains within much larger H domains undergo a morphological crossover from compact to elongated shapes at $L_0$ ≈ 100 – 200 nm if the sheet is constrained to be flat or $L_0$ $≳$ 2 $μ$m if the sheet is free to bend. This crossover is driven by a competition between anisotropic interfacial energy and elastic misfit energy, and its position can be tuned via the monolayer-substrate interaction strength. It is shown that the aspect ratio $A_R$ obeys a scaling law $A_R$ $~$ $L^{2/3}_0$. Stress-strain response characterized as a function of strain orientation reveals extreme anisotropy in the effective elastic modulus through H / T ' coexistence. Ferroelastic multidomain T ' - WTe 2 monolayers are found to exhibit two to three regimes of reversible mechanical response, and localized buckling in freely suspended T ' monolayers is shown to qualitatively alter T ' domain symmetries.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Facile integration of giant exchange bias in Fe 5 Ge Te 2 / oxide heterostructures by atomic layer deposition

Exchange bias arises from the interfacial exchange coupling in ferromagnet-antiferromagnet bilayers and manifests as a horizontal shift of the magnetic hysteresis loop, constituting a critical component underpinning a broad range of magnetoresistive logic and memory devices. The facile implementation of exchange bias in van der Waals (vdW) magnets would be a key step towards practical devices for emerging vdW spintronics. Here, in this paper, we report an easy approach to establishing strong exchange bias in the vdW magnet Fe 5 GeTe 2 by a single-step process—atomic layer deposition (ALD) of oxides on Fe 5 GeTe 2 . We successfully created exchange bias of 300–1500 Oe in Fe 5 GeTe 2 /Al 2 O 3 , Fe 5 GeTe 2 /ZnO, and Fe 5 GeTe 2 /V 2 O 5 heterostructures, at 130 K. Control experiments showed that increasing the oxidant pulse duration in each ALD cycle or utilizing the stronger oxidant O 3 can enhance the exchange bias strength, revealing the key role of the ALD oxidants. Our systematic work elucidates the essential role of ALD-enabled oxidization of Fe 5 GeTe 2 in the formation of exchange bias, and establishes ALD of oxides as a facile, controllable, and generally effective approach to creating giant exchange bias in vdW magnets, representing an integral advance towards practical vdW spintronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Machine learning-accelerated discovery of iron cobalt phosphides as rare-earth-free magnets

Here, the discovery of rare-earth-free permanent magnets has been a goal of scientists for decades. The absence of rare-earth elements will alleviate a pressing concern about the availability of rare-earth elements used in permanent magnets. These magnets are crucial for applications such as wind turbines, electric cars, and memory devices. Rare-earth magnets are special owing to a large magnetic anisotropy energy (K 1 ). In contrast, iron cobalt phosphides hold promise since doping P into cubic FeCo can induce anisotropy, leading to a large coercivity, without introducing rare-earth elements. We present a comprehensive search over the Fe-Co-P ternary space for magnets, utilizing recently developed adaptive machine learning feedback to efficiently screen over 850 000 structures. We focus on machine learning acceleration as a paradigm for materials design. Further adaptive genetic algorithm searches and first-principles calculations aid in the identification of 16 new structures below the known convex hull. Five of them possess high magnetic polarization (J s > 1 T). The structures with desirable magnetic properties center on (Fe,Co) 2⁢ P. This supports conventional wisdom, which focuses on the mixture of the two known end compounds: Fe 2 ⁢P and Co 2 ⁢P. Our work provides guidance for synthesis. We find Fe 7 ⁢CoP 4 shows the most promise (J s = 1.03T and K 1 = 0.83MJ/m 3 ).

36 MATERIALS SCIENCE↗
DOE OSTI2025

Magnetic structure determination of multiple phases in the multiferroic candidate GdCrO 3

Due to their potential applications in low-power consumption and/or multistate memory devices, multiferroic materials have attracted a lot of attention in the condensed matter community. As part of the effort to identify new multiferroic compounds, perovskite-based GdCrO 3 was studied in both bulk and thin film samples. A strong enhancement of the capacitance in a field suggested ferroelectric behaviour but significant leakage and no well developed P–E hysteresis loops were observed. Measurements clearly indicate the existence of a polar phase but only below 2 K (likely connected to Gd ordering). Here the determination of the magnetic structure through neutron diffraction collected on an isotopic 160 GdCrO 3 sample at the WISH diffractometer at ISIS is reported. The presence of three successive magnetic phases as a function of temperature (commensurate, spin re-orientation and incommensurate phases once the Gd order), previously only seen by magnetization, is confirmed. Using the most recent guidelines for reporting the determined structures, we highlight the benefits of using such nomenclature for discussing physical properties and consider possible mechanisms and couplings that led this seemingly rather isotropic system to display the complex structures observed.

incommensurate magnetic structure↗