Pb–Zr–Ti–O (PZT) perovskites span a large solid-solution range and have found widespread use due to their piezoelectric and ferroelectric properties that also span a large range. Crystal structure analysis via Rietveld refinement facilitates materials analysis via the extraction of the structural parameters. These parameters, often obtained as a function of an additional dimension (e.g., pressure), can help to diagnose materials response within a use environment. Often referred to as “in-situ” studies, these experiments provide an abundance of data. Viewing structural changes due to applied pressure conditions can give much-needed insight into materials performance. However, challenges exist for viewing/presenting results when the details are inherently three-dimensional (3D) in nature. For PZT perovskites, the use of polyhedra (e.g., Zr/Ti–O6 octahedra) to view bonding/connectivity is beneficial; however, the visualization of the octahedra behavior with pressure dependence is less easily demonstrated due to the complexity of the added pressure dimension. We present a more intuitive visualization by projecting structural data into virtual reality (VR). We employ previously published structural data for Pb0.99(Zr0.95Ti0.05)0.98Nb0.02O3 as an exemplar for VR visualization of the PZT R3c crystal structure between ambient and 0.62 GPa pressure. This is accomplished via our in-house CAD2VR™ software platform and the new CrystalVR plugin. The use of the VR environment enables a more intuitive viewing experience, while enabling on-the-fly evaluation of crystal data, to form a detailed and comprehensive understanding of in-situ datasets. Discussion of methodology and tools for viewing are given, along with how recording results in video form can enable the viewing experience.

The validity of Mn element on enhanced energy storage performance and fatigue resistance of Mn-doped 0.7Na0.5Bi0.5TiO3–0.3Sr0.7Bi0.2TiO3 lead-free ferroelectric ceramics (BNT–BST–xMn) is certified by doping. The effects of Mn modification on the dielectric behavior, ferroelectric, energy storage properties, and AC impedance are comprehensively investigated. It is found that the average grain size of the ceramics modified by Mn additions is reduced slightly. Moreover, the relaxor properties are evidently enhanced with the increased Mn content. The AC impedance spectra can even better clarify the dielectric response and relaxor behavior. The results suggest that both of the dielectric response and relaxor behavior are determined by defects especially concentration of the oxygen vacancy. The superior energy storage properties are realized at x = 0.05 with an energy storage density (Wrec) of 1.33 J/cm3 as well as energy storage efficiency (η) of 86.2% at 100 kV/cm, accompanied with a superior thermal stability. BNT–BST–5Mn ceramics can maintain a stable energy storage performance within 106 fatigue cycles, indicating an excellent fatigue resistance.

Lead-free ferroelectric electrocaloric ceramics that could convert electrical energy into heat are the promising candidate for environment-friendly cooling devices. For refrigeration devices, a large temperature change (ΔT) and good temperature stability are required, which are highly related to the phase structure and the applied electric field. In this work, a diffused ferroelectric–paraelectric (FP) phase transition is formed in (K, Na)NbO3 (KNN) by using appropriate composition engineering. The relaxor ferroelectrics in this work present both a large ΔT of 1.24 K and a high ΔT/ΔE of 0.19 K mm/kV. In addition, a wide temperature span exceeds 55 °C at the high electrocaloric effect (ECE) criterion (ΔT ≥ 0.5 K) could also be observed. This work not only opens a new strategy for obtaining high-performance ceramics for refrigeration devices but also extends the application area of the KNN-based lead-free ferroelectrics from sensors, actuators and energy harvesting to solid-state cooling applications.

The effects of CaTiO3 (CT) and BaZrO3 (BZ) modification upon the crystal structure and electromechanical properties of lead-free Bi0.5Na0.5TiO3–SrTiO3 piezoelectric ceramics were compared within a doping range of 0–4 mol%. The different effects of CT and BZ modification upon the phase transition are clearly observed in the polarization and strain hysteresis loops. The CT-modified specimens maintain strong ferroelectricity without any abnormal enhancement in the electric field-induced strain. However, the addition of as little as 1 mol% BZ induces a transition from a nonergodic relaxor phase to an ergodic relaxor phase, thus resulting in disruption of the ferroelectric order and the generation of a high field-induced strain. The present authors believe that the substitution of large ions (such as Zr4+) into the B-sites, rather than the A-sites, of the Bi0.5Na0.5TiO3-based ceramics plays a significant role in the phase transition behavior.

The doped/alloyed HfO2 and ZrO2 thin films revolutionized not only the field of ferroelectric physics but also various ranges of device applications. Especially when the two oxides are combined in an 1:1 ratio, the ferroelectric polarization of the material became the most distinctive. Many researchers have investigated various different process conditions such as controlling Hf0.5Zr0.5O2 (HZO) film thickness and modifying different metal electrodes. Here, we explored the effect of additional Ar plasma treatment to the HZO film. The additional Ar plasma was exposed to the plasma-enhanced atomic layer deposition (PEALD) HZO for this study. Then, the sample was compared with a conventional PEALD and thermal ALD HZO films. By understanding the polarization–electric field (P–E), current–electric field (I–E), and electrical breakdown characteristics of the different samples, it was found that the Ar plasma treatment can control the degree of ferroelectric and antiferroelectric phases of HZO film.

A new series of ternary perovskite 0.975(0.8Bi1/2Na1/2TiO3–0.2Bi1/2K1/2TiO3)–0.025Bix/3Mgy/3Nbz/3O3 (BNT–BKT–BMN, BMN-xyz) ceramics were designed and synthesized. The effect of the element ratio in the doping component BMN on the strain, ferroelectric, piezoelectric, and dielectric properties of the BNT–BKT matrix were studied. The BMN-430 composition without Nb element exhibits the typical features of non-ergodic relaxor, which is characterized by a higher piezoelectric coefficient d33 and a butterfly-shaped strain curve with negative strain. The introduction of trace Nb can significantly enhance the ergodicity of the system, reflecting in the high positive strain response and strain coefficient $\lpar {d_{33}^\ast \gt 750\;{\rm pm/V}} \rpar$ of BMN-321 composition. In contrast, there is no significant difference in the properties between the presence and absence of Mg element. The temperature-dependent electrical behaviors of BMN-xyz ceramics were analyzed based on impedance spectroscopy. This study may be helpful to the design of the chemical modification strategy for the BNT-based relaxor ferroelectrics.

Relaxor ferroelectrics have drawn attention for possible applications in solid-state cooling and thermal energy harvesting, owing to their electrothermal energy conversion properties. Here, we have synthesized and characterized the structure–property correlations of a new Sn- and Nb-doped (Ba,Ca)TiO3 relaxor ferroelectric with large pyroelectric and electrocaloric effects over a broad temperature range. We observed two peaks for the temperature-dependent pyroelectric coefficient: (i) -(∂P/∂T) ∼ 563 μC/(m2 K) at T∼ 270 K and (ii) -(∂P/∂T) ∼ 1021 μC/(m2 K) at T∼ 320 K. In addition, a broad peak for electrocaloric temperature change is observed near 320 K with a relative cooling power of ∼17 J/kg. These properties could be correlated to structural changes observed using X-ray diffraction at two different temperature ranges in the material. Analysis of high-energy X-ray scattering and specific heat capacity data revealed a transition from the cubic to tetragonal phase near Tm∼ 320 K, whereas an additional increase in the tetragonality (c/a) of the polar phase is observed below Ts∼ 270 K.

Piezoelectric single crystals based on the perovskite ferroelectric system (K,Na)NbO3 have been widely investigated over the past 20 years due to large piezoelectric coefficients, high transition temperatures, low density, and the nontoxic chemical composition. Various crystal growth methods were examined, including high-temperature solution growth, solid-state crystal growth, Bridgman–Stockbarger method, and the floating zone method. Increased understanding of the crystal growth process and post-growth treatments resulted in improved crystal quality and larger sizes. Recently, crystals with high piezoelectric and electromechanical coupling coefficients exceeding 1000 pC/N and 0.90, respectively, were reported. Moreover, their large potential for high-frequency ultrasonic medical imaging was demonstrated. This work provides a review of the development of piezoelectric (K,Na)NbO3-based single crystals, including their growth, defect chemistry, domain structures, electromechanical properties, and applications. Approaches for reducing growth defects, controlling point defects, and domain engineering are discussed. The remaining open issues are presented and an outlook on the future is provided.

A liquid-state pyroelectric energy harvester is described and a remarkable capacity to convert a thermal gradient into electrical energy is demonstrated.

Increasing the sustainability of energy generation can be pursued by harvesting extremely low enthalpy sources: low temperature differences between cold and hot reservoirs are easily achieved in every industrial process, both at large and small scales, in plants as well as in small appliances, vehicles, natural environments, and human bodies. This paper presents the assessment and efficiency estimate of a liquid-state pyroelectric energy harvester, based on a colloid containing barium titanate nanoparticles and ferrofluid as a stabilizer. The liquid is set in motion by an external pump to control velocity, in a range similar to the one achieved by Rayleigh–Bénard convection, and the colloid reservoir is heated. The colloid is injected into a Fluorinated Ethylene Propylene pipe where titanium electrodes are placed to collect electrical charges generated by pyroelectricity on the surface of the nanoparticles, reaching 22.4% of the ideal Carnot efficiency of a thermal machine working on the same temperature drop. The maximum extracted electrical power per unit of volume is above 7 mW/m3 with a ΔT between electrodes of 3.9 K.

We describe how the development of advanced materials via high-throughput experimentation at Intermolecular® is accelerated using guidance from modelling, machine learning (ML) and other data-driven approaches. Focusing on rapid development of materials for the semiconductor industry at a reasonable cost, we review the strengths and the limitations of data-driven methods. ML applied to the experimental data accelerates the development of record-breaking materials, but needs a supply of physically meaningful descriptors to succeed in a practical setting. Theoretical materials design greatly benefits from the external modelling ecosystems that have arisen over the last decade, enabling a rapid theoretical screening of materials, including additional material layers introduced to improve the performance of the material stack as a whole, “dopants” to stabilize a given phase of a polymorphic material, etc. We discuss the relative importance of different approaches, and note that the success rates for seemingly similar problems can be drastically different. We then discuss the methods that assist experimentation by providing better phase identification. Finally, we compare the strengths of different approaches, using as an example the problem of identifying regions of thermodynamic stability in multicomponent systems.

This article focuses on the acoustic-wave enhancement of chemisorption and surface reactions. Acoustic waves generated by a piezoelectric phenomenon on ferroelectric crystals by the application of radio frequency electric power produce periodic lattice distortions at the surface. The effects of surface acoustic waves (SAWs) and the resonance oscillation (RO) of bulk acoustic waves on thin films of metals or metal oxides are described herein. Both SAWs and RO can modify the work functions of thin Ag, Au, or Pd films, and this effect is highly dependent on the surface structures. These changes in the work function can, in turn, affect the adsorptive characteristics of the metals as well as surface reactions and properties such as catalysis. The importance of periodic lattice displacement vertical to the surface is examined in this article, and the acoustic-wave enhancement of metal and metal oxide surfaces as a means of tuning electronic states and chemical properties is discussed.

An emerging family of materials—metal halide perovskites (MHPs)—have made incredible achievements in optoelectronics in the past decade. Owing to its potential role in optoelectronic properties, the ferroic state of MHPs has been investigated by lots of researchers. Here, we review the literature regarding investigations into possible ferroic behaviors in MHPs. We summarize the recent discoveries of ferroic twin domains in MHPs. We examine the ferroelasticity and the ferroelectricity of these twin domains. Several properties relevant to the twin domains are critically analyzed, including crystallographic structure, mechanical variation, chemical variation, etc. Finally, we discussed the effects of these domains on materials’ optoelectronic properties and their potential roles in photovoltaic action.

Single-phase multiferroic materials have attracted considerable attention among scientists, due to the strong drive in industry towards device miniaturization, addition of new functionalities, etc. Currently, most of the discovered materials have at-least one ferroic order active only at low temperatures, thereby hindering their induction into practical devices. κ-Al2O3-type AlxFe2-xO3 (x-AFO) oxides belong to a new class of metastable multiferroic compounds (space group: Pna21), with relatively high Curie temperatures. The current work investigates the effect of thin film deposition conditions on the ferroelectric and ferrimagnetic properties of Al0.5Fe1.5O3 (0.5-AFO). Substrate temperature and oxygen partial pressure during deposition were found to be the critical parameters in obtaining high quality films. Optimizing the deposition conditions of 0.5-AFO enabled observation of both ferroelectricity and ferrimagnetism at room temperature.

Nano-sized BiFeO3 were synthesized by sol-gel auto combustion method and report the effect of different annealing temperature (400 °C, 500 °C, 600 °C) on phase formation, morphology, magnetic and dielectric properties of synthesized bismuth ferrite (BiFeO3) nanoparticles. The phase formation of BFO nanoparticles were confirmed by X-ray diffraction pattern. Further, significant increment in particle size with increasing annealing temperature was estimated by field emission electron microscopy (FESEM). Magnetization curve showed the soft ferromagnetic behavior of the samples annealed at 400 OC and 500 OC that was explained on the basis of disturbance of spiral modulated long range antiferromagnetic order of bulk BFO. Dielectric response revealed decrease in dielectric constant with increasing annealing temperature. BFO is a room-temperature multiferroic material so it is potential candidate for various applications viz. Water waste treatment, gas sensors and photovoltaic cells in rural areas.

The recent discovery of ferroelectric behavior in doped hafnia-based dielectrics, attributed to a non-centrosymmetric orthorhombic phase, has potential for use in attractive applications such as negative differential capacitance field-effect-transistors (NCFET) and ferroelectric random access memory devices (FeRAM). Alloying with similar oxides like ZrO2, doping with specific elements such as Si, novel processing methods, encapsulation and annealing schemes are also some of the techniques that are being explored to target structural modifications and stabilization of the non-centrosymmetric phase. In this study, we utilized synchrotron-based x-ray diffraction in the grazing incidence in plane geometry (GIIXRD) to determine the crystalline phases in hafnia-zirconia (HZO) compositional alloys deposited by atomic layer deposition (ALD). Here we compare and contrast the structural phases and ferroelectric properties of mechanically confined HZO films in metal-insulator-metal (MIM) and metal-insulator-semiconductor (MIS) structures. Both MIM and MIS structures reveals a host of reflections due to non-monoclinic phases in the d-spacing region between 1.75Å to 4Å. The non-monoclinic phases are believed to consist of tetragonal and orthorhombic phases. Compared to the MIS structures a suppression of the monoclinic phase in MIM structures with 50% zirconia or less was observed. The correlation of the electrical properties with the structural analysis obtained by GIIXRD highlights the importance of understanding the effects of the underlying substrate (metal vs. Si) for different target applications.

Electrochemical catalyst design and optimization primarily relies on understanding and facilitating interfacial charge transfer. Recently, piezotronics have emerged as a promising method for tuning the interfacial energetics. The unique band-engineering capability using piezoelectric or ferroelectric polarization could lead to performance gains for electrochemical catalysis beyond what can be achieved by chemical or structural optimization. This article addresses the fundamentals of surface polarization and corresponding band modulation at solid–liquid interfaces. The most recent advances in piezotronic modulations are discussed from multiple perspectives of catalysis, including photocatalytic, photoelectrochemical, and electrochemical processes, particularly for energy-related applications. The concept of piezocatalysis, a direct conversion of mechanical energy to chemical energy, is introduced with an example of mechanically driven water splitting. While still in the early stages, piezotronics is envisioned to become a powerful tool for revolutionizing electrochemical catalysis.

Strain-mediated magnetoelectric coupling provides a powerful method for controlling nanoscale magnetism with an electric voltage. This article reviews the initial use of macroscale composites and subsequent experimental control of magnetic thin films, nanoscale heterostructures, and single domains. The discussion highlights several characteristics enabling small, fast, and energy-efficient technologies. The second section covers applications where strain-mediated magnetoelectricity has been used, with emphasis on the storage, transmission, and processing of information (i.e., memory, antenna, and logic devices). These advances are order-of-magnitude improvements over conventional technologies, and open up exciting new possibilities.

Strong strain-mediated magnetoelectric (ME) coupling in magnetic/ferroelectric heterostructures has great potential for different high-frequency multiferroic devices. In this article, we present the most recent progress in integrated multiferroic devices. Integrated magnetic tunable inductors with a wide operation frequency range, integrated nonreciprocal bandpass filters with dual magnetic and electric-field tunability based on magnetostatics surface waves, and novel radio-frequency nanomechanical ME resonators with pico-Tesla sensitivity for direct current magnetic fields are presented. Finally, a new antenna miniaturization mechanism, acoustically actuated nanomechanical ME antennas, which can successfully miniaturize the size by 1–2 orders, is introduced. With the advantages of high magnetic field sensitivity, highest antenna gain among all nanoscale antennas at similar frequency, integrated capability with complementary metal oxide semiconductor technology, and ground-plane immunity from metallic surfaces and the human body, ME antennas have a bright future for biomedical applications, wearable antennas, and the Internet of Things due to their unique and particular properties.

Strong magnetoelectric (ME) coupling realized in magnetic/ferroelectric multiferroic heterostructures provides great potential for different integrated multiferroic devices for sensing, power, RF, and µ-wave electronics. Here, we present the most recent progress on new integrated multiferroic devices including novel integrated magnetic tunable inductors with a wide operation frequency range; integrated nonreciprocal bandpass filter with dual H- and E-field tunability based on magnetostatics surface waves; dual H- and E-field tunable RF bandpass filters with nanomechanical ME resonators; RF nanomechanical ME resonators with pico-Tesla DC magnetic fields sensitivity; a new antenna miniaturization mechanism, acoustically actuated nanomechanical ME antennas, which successfully miniaturize the magnitude in 1-2 orders with the advantages of the high magnetic field sensitivity, highest antenna gain within all nanoscale antennas at the similar frequency, and ground plane immunity on the metallic surface and the human body.

The focus on piezoelectric ceramics based on the potassium sodium niobate system began in 2004. After years of dedicated research, these materials can be considered one of the most promising lead-free piezoceramics with comprehensive performance. While their structure–property relationships are still not completely understood, the thermal stability issue is partly resolved, which leaves further room for phase-boundary engineering. Technological advancement has recently focused on using base metals as inner electrodes for multilayer actuators, which provides cost benefits as compared to lead zirconate titanate devices. The remaining challenges, however, such as poor sinterability and weak reproducibility of functional properties, still hinder extensive applications of these materials.