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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Coexisting Phases in NaNbO 3 Thin Films Influenced by Epitaxial Strain and Size Effects

Coherently strained NaNbO 3 thin films are synthesized across a range of thicknesses, enabling the study of size effects under epitaxial strain in antiferroelectric thin films without relaxation. Competing antiferroelectric‐ferroelectric phases are observed, leading to the stabilization of phase coexistence, multistate switching with strong retention and fatigue performance, and potential avenues to boost energy storage properties.

antiferroelectrics↗
DOE OSTI2025

Multistate resistance in TaN/(Hf,Zr)O 2 /Ta ferroelectric tunnel junctions

Ferroelectric tunnel junctions (FTJs) utilizing hafnium zirconium oxide (HZO) have emerged as promising non-volatile memory elements for microelectronics, compatible with back end of line (BEOL) complementary–metal–oxide semiconductor fabrication. This study investigates asymmetric electrode TaN/HZO/Ta devices with a 6 nm thick HZO layer as FTJs for multistate resistive memory applications. The individual FTJs exhibit a resistance ratio exceeding 10× when utilized as a binary state device, with pulsing between −1.7 and +1.4 V to set the high resistance state (HRS) and low resistance state (LRS), respectively. Following with reduced write voltage pulses allows the ferroelectric device to operate with a selection of over 32 distinct resistance states (2 5 bits) between the LRS and HRS. This work then explores the stability of the resistance states during write/read pulse cycling, along with the stability of the state after multiple read pulses. Accessing the multibit state shows stability within 50 reads with the binary state remaining stable for more than 4000 reads pulses. With their multistate tunability and versatility, FTJs hold promise as BEOL memory elements for compute-in-memory (CiM) arrays, binary digital memory, or weighted vector matrix multiplication applications with low power consumption during computations.

CMOS↗
DOE OSTI2023

Exchange‐Interaction‐Like Behavior in Ferroelectric Bilayers

Abstract Interlayer coupling in materials, such as exchange interactions at the interface between an antiferromagnet and a ferromagnet, can produce exotic phenomena not present in the parent materials. While such interfacial coupling in magnetic systems is widely studied, there is considerably less work on analogous electric counterparts (i.e., akin to electric “exchange‐bias‐like” or “exchange‐spring‐like” interactions between two polar materials) despite the likelihood that such effects can also engender new features associated with anisotropic electric dipole alignment. Here, electric analogs of such exchange interactions are reported, and their physical origins are explained for bilayers of in‐plane polarized Pb 1−x Sr x TiO 3 ferroelectrics. Variation of the strontium content and thickness of the layers provides for deterministic control over the switching properties of the bilayer system resulting in phenomena analogous to an exchange‐spring interaction and, leveraging added control of these interactions with an electric field, the ability to realize multistate‐memory function. Such observations not only hold technological promise for ferroelectrics and multiferroics but also extend the similarities between ferromagnetic and ferroelectric materials to include the manifestation of exchange‐interaction‐like phenomena.

Kavle, Pravin↗
DOE OSTI2021

Design Space Exploration of Ferroelectric Tunnel Junction Toward Crossbar Memories

We perform a simulation-based analysis on the potential of emerging ferroelectric tunnel junctions (FTJs) as a memory device for crossbar arrays. Though FTJs are promising due to their low power switching characteristics compared to other emerging technologies, the greatest challenge for FTJs is the tradeoff between integration density and read performance. Our analysis highlights the need to co-optimize the ferroelectric thickness of the FTJ and read/write voltages to achieve proper functionality at large array sizes. Our analysis shows that FTJ-based crossbar achieves 93% higher sense margin at isoread power of 116 nW (per bit), but this FTJ design comes at a cost of 9.28× higher write power at isowrite time of 250 ns. In response, we study the potential tradeoffs of design points outside the feasible region to understand what device characteristics are desired to overcome such challenges.

Jao, Nicholas↗
DOE OSTI2022

Multiple ferroelectric nematic phases of a highly polar liquid crystal compound

Ferroelectric nematic liquid crystals represent not only fascinating, fundamental science, but they also hold promise for new technologies including high-density power storage or sub-millisecond switching information displays. In this work, we describe the synthesis and measurements of the physical properties of a new compound, 4-nitrophenyl 4-[(2,4-dimethoxylbenzoyl)oxy]-2-fluorobenzoate (RT11001). This material exhibits multiple, highly polar, ferroelectric nematic phases that have not been previously reported. Here we employ a wide range of physical characterisation methods including differential scanning calorimetry (DSC), mass density measurement, optical birefringence, polarising optical microscopy (POM), dielectric spectroscopy, electric current analysis, electro-optical switching, small-angle and wide-angle x-ray scattering measurements to show that RT11001 has multiple, distinct ferroelectric phases. We argue that the highest temperature phase is a polar nematic fluid with non-polar smectic clusters. Directly below appears to be a transition to another polar nematic phase containing polar positionally ordered clusters. Lastly, there are indications of an additional, polar biaxial liquid crystal phase at lower temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Phase transitions and potential ferroelectricity in noncentrosymmetric KNaNbOF 5

Increasing the number of known ferroelectrics requires expanding the chemical design space and mechanisms producing ferroelectricity. To that end, we examine the displacive, noncentrosymmetric-to-centrosymmetric phase transition in the oxyfluoride KNaNbOF 5 using ab initio calculations and Landau theory. Here we predict an intermediate Pnma phase occurs in the transition from the known low- and high-temperature phases, Pna2 1 and Cmcm, respectively, which we subsequently confirm using high-resolution and in situ 19 F magic-angle spinning nuclear magnetic resonance. Using the intermediate structure, we then calculate the monodomain polarization switching barrier in KNaNbOF 5 to be ~ 93 meV per formula unit, comparable to existing ferroelectrics. The reversal of the polarization is due to uncompensated antipolar displacements of oxygen and fluorine and does not require oxygen and fluorine site exchange as in other nonswitchable heteroanionic materials, which makes KNaNbOF 5 a viable oxyfluoride for a switchable electric polarization.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate

We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTi⁢O3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained on density functional theory data with modern machine learning techniques. Our simulations demonstrate that the transition has a strong order-disorder character, in agreement with diffraction experiments, and provide fresh insight into the approach to equilibrium across the phase transition. We find that the emergence and disappearance of the macroscopic polarization is driven by dipolar switching at the nanometer scale. We also computed the infrared optical absorption spectra in both the ferroelectric and the paraelectric phases, finding good agreement with the experimental Raman frequencies. Often, the almost ideal displacive character of the soft mode detected by Raman scattering in the paraelectric phase has been contrasted with the order-disorder character of the transition suggested by diffraction experiments. We settle this issue by showing that the soft mode coexists with a strong Debye relaxation associated with thermal disordering of the dipoles. The Debye relaxation feature is centered at zero frequency and appears near the transition temperature in both the ferroelectric and the paraelectric phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

A Graph Dynamical neural network approach for decoding dynamical states in ferroelectrics.

Ferroelectric materials such as BaTiO 3 show tremendous potential for emerging advances in memory devices, particular neuromorphic type devices. High density of memory can be obtained by stabilising polar domain walls at the nanoscale, regions of discontinuity between the well-defined polarization order parameter, but little is known about what controls their structure and dynamics in real nanoscale materials. Indeed, chiral polar domain walls have been observed in heterogeneous ferroelectrics, such as oxygen-deficient BaTiO 3 , but very little is known about how such polar-domains walls interact with defects. Indeed, a critical understanding of how dynamics of domain-walls depend on point-defects is crucial to create engineered ferroelectric memory devices. For this work, we perform large-scale simulations of nansocale domain-wall dynamics in pristine and defective BaTiO 3 using reactive force-field developed by us earlier (Phys. Chem. Chem. Phys., 2019, 21, 18240–18249), and capture their dynamical dependence on point defects using a graph dynamical neural-network approach, which we adapted to interrogate solids with well-defined order-parameters, and implemented using Pytorch based libraries. Our machine learning (ML) approach goes beyond the traditional post-processing methods to capture both spatial and temporal heterogeneities of large-scale molecular dynamics simulations of complex defective ferroelectric oxide materials. We crucially find that isolated oxygen vacancies introduce very localized spatial regions (~1–2 unit-cell in length) that show slow dipole relaxation due to formation of defect-dipoles, and that these defect-dipoles in turn slow the intrinsic dynamics of domain walls. Further, the roughness of domain walls, also influenced by vacancies, introduce dynamic heterogeneity along the domain-wall. As such we find a novel mechanism by which quenched disorder due to defects introduce dynamic heterogeneity thereby influencing response to external fields (particularly time varying fields) in a ferroelectric. Our study also emphasizes the need for creating digital twins of dynamical quantities to achieve autonomous in operando control of nanoscale switching.

42 ENGINEERING↗
DOE OSTI2020

Born effective charges and electric polarization in bulk ε-Fe 2 O 3 : An ab-initio approach

Limitation in the synthesis of single-crystal has restricted the complete understanding of the magnetoelectric properties of bulk ε-Fe 2 O 3 . In order to understand the electric polarization of bulk ε-Fe 2 O 3 , we have employed a first-principles Berry-phase method and the density functional perturbation theory to calculate the spontaneous electric polarization and Born effective charges (BECs) of ε-Fe 2 O 3 . The polarization quanta of the ferroelectric bulk ε-Fe 2 O 3 and its polarization lattice are also reported. The polarization switching through a paraelectric transition phase of a low barrier is found to be favorable. The polarization and BECs calculated by both methods are in good agreement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Probing polarization dynamics at specific domain configurations: Computer-vision based automated experiment in piezoresponse force microscopy

Topological defects in ferroelectric materials have attracted much attention due to the emergence of conductive, ferroic, and magnetic functionalities. However, many topological configurations dynamically evolve during the switching processes, making them a challenge to characterize via traditional techniques. Here, we implement an automated experimentation approach for the exploration of functional properties in BiFeO 3 thin films. Specifically, we visualize the ferroelectric domain structures via single frequency piezoresponse force microscopy and implement a computer vision-based algorithm to discover features of interest at which spectroscopic measurements are taken. Subsequently, we employ dimensionality reduction techniques to reveal characteristic polarization behaviors at these features. This approach can be extended to other spectroscopies and modalities to probe only specific features of interest, ultimately enabling dynamical processes in ferroelectrics to be studied.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Characterization of fluorite-structured ferroelectrics using transmission electron microscopy: Techniques, challenges, and recent advances

Fluorite-structured ferroelectrics, such as hafnium oxide and its alloyed variants, are key candidates for next-generation memory devices. Yet, fundamental questions about switching mechanisms, domain dynamics, and phase evolution remain open. Transmission electron microscopy (TEM) provides unique capabilities to address these challenges by simultaneously resolving the positions of anions and cations, chemical variations, and structural transformations. Recent advances—including in situ heating, electron beam-induced switching, electron energy loss spectroscopy, and differential phase contrast imaging—have revealed critical insights into phase transitions, potential switching pathways, and oxygen vacancy behavior. However, experimental barriers such as TEM sample-preparation-induced artifacts, high coercive fields, and imaging constraints persist, especially for polycrystalline films. By offering a focused overview of current TEM developments in fluorite ferroelectrics, this work outlines how TEM contributes to understanding key phenomena and proposes a roadmap for future studies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Ferroelectric 2D antimony oxides with wide bandgaps

The first two-dimensional (2D) polymorphs of antimony dioxide, namely, γ-Sb 2 O 4 and δ-Sb 2 O 4 , are predicted using the evolutionary algorithm combined with first-principles density functional theory (DFT) calculations. Out-of-plane ferroelectricity is found in γ-Sb 2 O 4 , while in-plane ferroelectricity is found in δ-Sb 2 O 4 . The predicted dipole moments of γ-Sb 2 O 4 and δ-Sb 2 O 4 phases are 36.63 and 14.96 eÅ, respectively, implying that they can be good candidates for making ferroelectric devices. Further, the calculations show that doping with other group V elements or applying strain can lower the switching energy barriers and thus facilitate switching. Results from GW calculations show indirect band gaps of 5.51 and 3.39 eV for γ-Sb 2 O 4 and δ-Sb 2 O 4 in their monolayers, respectively. Raman spectra are calculated to facilitate the experimental investigation of the predicted structures. The existence of both in-plane and out-of-plane 2D ferroelectricity and the large band gaps make this material system particularly interesting for potential applications.

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

Reversible long-range domain wall motion in an improper ferroelectric

Reversible ferroelectric domain wall movements beyond the 10 nm range associated with Rayleigh behavior are usually restricted to specific defect-engineered systems. Here, we demonstrate that such long-range movements naturally occur in the improper ferroelectric ErMnO 3 during electric-field-cycling. We study the electric-field-driven motion of domain walls, showing that they readily return to their initial position after having traveled distances exceeding 250 nm. By applying switching spectroscopy band-excitation piezoresponse force microscopy, we track the domain wall movement with nanometric spatial precision and analyze the local switching behavior. Phase field simulations show that the reversible long-range motion is intrinsic to the hexagonal manganites, linking it to their improper ferroelectricity and topologically protected structural vortex lines, which serve as anchor point for the ferroelectric domain walls. Our results give new insight into the local dynamics of domain walls in improper ferroelectrics and demonstrate the possibility to reversibly displace domain walls over much larger distances than commonly expected for ferroelectric systems in their pristine state, ensuring predictable device behavior for applications such as tunable capacitors or sensors.

Zahn, Manuel [Norwegian Univ. of Science and Techn↗
DOE OSTI2021

Theory and phase-field simulations of electrical control of spin cycloids in a multiferroic

Cycloidal spin orders are common in multiferroics. One of the prototypical examples is BiFeO 3 (BFO) which shows a large polarization and a cycloidal antiferromagnetic (AFM) order at room temperature. Here, we employ Landau theory and phase-field simulations to analyze the coupled switching dynamics of polarization and cycloidal AFM orders in BFO. We identify 14 types of transitional spin structures between two cycloids and nine electric-field-induced spin switching paths. We demonstrate the electric-field-induced rotation of wave vectors of the cycloidal spins and discover two types of cycloidal spin switching dynamics: fast local spin flips and slow rotation of wave vectors. Also, we construct roadmaps to achieve the switching between any two spin cycloids through multistep applications of electric fields. Furthermore, this paper provides a theoretical framework for the phenomenological description of spin cycloids and a fundamental understanding of the switching mechanisms to achieve electrical control of magnetic orders.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Structural, electronic, and polarization properties of YN and LaN

ScN has attracted great attention for its electronic properties and its ability to enhance polarization of AlN; however, its sister compounds, YN and LaN, remain much less studied. Here, we use first-principles calculations to evaluate YN and LaN in their cubic and hexagonal phases. Rocksalt YN and LaN are semiconductors, although we show that LaN differs from ScN and YN in having a direct band gap, which we attribute to its weaker p-p coupling. Both have low electron effective masses. In addition to their rocksalt structures, we evaluate the layered hexagonal and wurtzite phases of YN and LaN. For YN, the wurtzite phase cannot be stabilized, and hexagonal YN is higher in energy than rocksalt YN. In contrast, for LaN, the wurtzite phase is favored, and it is comparable in energy to rocksalt LaN. Wurtzite LaN has a polarization of 0.608 C/m 2 (referenced to the centrosymmetric layered hexagonal phase), and a high piezoelectric coefficient e 33 = 1.78 C/m 2 . Interestingly, we find that the polarization of wurtzite LaN may be reversible; we find a relatively small switching barrier of 0.06 eV per formula unit, offering the potential for its use as a ferroelectric. Since wurtzite LaN is closely lattice matched to InP, we investigate a heterostructure between (0001) wurtzite LaN and (111) zinc-blende InP, and find the polarization discontinuity would yield a bound charge of 1.3 × 10 14 e/cm 2 , offering the potential for novel electronic applications such as tunnel junctions. Furthermore, our results compare and contrast ScN, YN, and LaN, and highlight the potential of these materials for adoption in electronic and ferroelectric devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Exploring Domain-Wall Pinning in Ferroelectrics via Automated High-Throughput Atomic Force Microscopy

Domain-wall dynamics in ferroelectric materials are strongly position-dependent, since each polar interface is locked into a unique local microstructure. This necessitates spatially resolved studies of wall pinning using scanning-probe microscopy techniques. The pinning centers and pre-existing domain walls are usually sparse within the image plane, precluding the use of dense hyperspectral imaging modes and requiring time-consuming human experimentation. Here, a large-area epitaxial PbTiO 3 film on cubic KTaO 3 was investigated to quantify the electric-field-driven dynamics of the polar–strain domain structures using ML-controlled automated piezoresponse force microscopy. Analysis of 1500 switching events reveals that domain-wall displacement depends not only on field parameters but also on the local ferroelectric–ferroelastic configuration. For example, twin boundaries in polydomains regions, like a 1 – /c+ ∥ a 2 – /c – , stay pinned up to a certain level of bias magnitude and change only marginally as the bias increases from 20 to 30 V, whereas single-variant boundaries, like the a 2 + /c + ∥ a 2 – /c – stack, are already activated at 20 V. These statistics on the possible ferroelectric and ferroelastic wall orientations, together with the automated high-throughput AFM workflow, can be distilled into a predictive map that links domain configurations to pulse parameters. Here, this microstructure-specific rule set forms the foundation for the design of ferroelectric memories.

automated scanning probe microscopy↗
DOE OSTI2020

Phase Switching as the Origin of Large Piezoelectric Response in Organic-Inorganic Perovskites: A First-Principles Study

Piezoelectrics are critical functional components of many practical applications such as sensors, ultrasonic transducers, actuators, medical imaging, telecommunications. So far, the best performing piezoelectrics are ferroelectric ceramics, many of which are toxic, heavy, hard, and cost-ineffective. Recently, a groundbreaking discovery of extraordinarily large piezoelectric coefficients in the family of organic-inorganic perovskites gave a hope for a cheaper, environmentally friendly, inexpensive, light-weight and flexible alternative. However, the origin of such response in organic-inorganic ferroelectrics whose spontaneous polarization is an order of magnitude smaller than for inorganic counterparts remains unclear. In this study we employ first-principles simulations to predict that the mechanism associated with large piezoelectric constants is of extrinsic origin and associated with switching between the stable phase and previously overlooked energetically competitive metastable phase that can be stabilized by the external stress. Here, the phase switching changes the polarization direction and, therefore, gives origin to large piezoelectric response, similar to PbZr$_{1-x}$Ti$_x$O$_3$ near morphotropic phase boundary. Existence of such metastable phases is likely to manifest as the dynamical molecular disorder above the Curie temperature and, therefore, could be intrinsic to the entire family of organic-inorganic ferroelectrics with such disorder.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Switchable planar chirality and spin texture in highly ordered ferroelectric hybrid perovskite domains

Chiral organic-inorganic hybrid perovskites offer a promising platform for developing non-linear chiro-optical applications and chiral-induced spin selectivity. Here, we show that achiral hybrid perovskites that have highly ordered ferroelectric domains with orthogonal polarization exhibit planar chirality, as manifested by second harmonic generation with strong circular dichroism. Interestingly, the handedness of the second harmonic generation circular dichroism response can be alternatingly switched between orthogonally polarized domains and domain walls. To correlate the origin of planar chirality in these domains, atom-resolved atomic force microscopy is used to reveal distinct arrangements of atomic rows in these ferroelectric crystals that indicate planar symmetry breaking. Remarkably, a large SHG anisotropy factor of 0.41 is measured at the domain wall. Additionally, spatially resolved two-photon photoluminescence excitation measurement provide evidence of larger Rashba spin-splitting in these chiral ferroelectric domains compared to domain-free areas. Our discoveries of domain-dependent planar chirality and spin texture hold great promise for advancement of domain-specific chiro-optical applications.

36 MATERIALS SCIENCE↗