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Layered thin films of the ferroelectric perovskite Ba0.85Ca0.15Ti0.9Zr0.1O3 (BCZT) and the ferromagnetic half-metal La0.80Sr0.20MnO3 (LSMO) are well-known multiferroic systems that show promise for spintronic applications. In this work, the structure–property relationships are explored in novel BCZT/LSMO thin film heterostructures with optimized ferroic properties. Epitaxial BCZT/LSMO thin film heterostructures are grown by varying the lattice mismatch strains on single crystal LaAlO3 (LAO) (100) and MgO (100) substrates using the pulsed laser deposition technique. The epitaxial strain in the films gives rise to a tetragonal distortion of the BCZT and LSMO unit cells and significantly affects their magnetotransport and magnetodielectric properties. The BCZT/LSMO/LAO heterostructure exhibits a colossal magnetoresistance effect due to a large out-of-plane tensile strain, which induces enhanced carrier hopping in the LSMO layer as compared to the BCZT/LSMO/MgO film. The larger tetragonal distortion of the BCZT unit cell in BCZT/LSMO/MgO contributes to higher dielectric permittivity, with a greater dielectric maxima temperature and freezing temperature. Magnetodielectric measurements reveal a hitherto unobserved giant magnetodielectric effect in the BCZT/LSMO/MgO film, attributed to a large in-plane strain, which induces interfacial polarization distortion at the interfacial layer. Overall, this work elucidates the unique strain and charge-mediated cross-coupled phenomena of magnetic and electric orders in multiferroic thin film heterostructures, which are critical for their technological applications. [ABSTRACT FROM AUTHOR]

The Pb(Mg1/3Nb2/3)O3-PbTiO3 (PMN-PT) ferroelectric single crystals have been commercially available as important components in medical ultrasound transducers due to their excellent piezoelectric and electromechanical coupling performance. The variation in piezoelectric and dielectric properties of PMN-PT single crystals with ambient temperature is an important application indicator. In this work, the PMN-PT single crystals after direct current poling (DCP) and alternating current poling (ACP) were subjected to the cyclic thermal treatment process. The thermal cycling stability and microstructural changes in PMN-PT single crystals were investigated. The ACP single crystals exhibit a higher dielectric constant ε 33 T / ε 0 (6500–7600) and piezoelectric coefficient d33 (2100–2500 pC N−1) compared to the DCP single crystals (ε 33 T / ε 0 of 4100–5000, d33 of 1200–1300 pC N−1). Under thermal cycling at 60 °C, the DCP and ACP single crystals exhibit good thermal cycling stability after 150 cycles. Microstructural observations show that the domain structure of the DCP single crystals exhibits "staggered domain walls, inhomogeneous domain size, variety of domain structure," while the relatively homogeneous stripe-like domains were observed in the ACP single crystals. After thermal cycling, new fine striped domains appear in both the DCP and ACP single crystals due to the instability of rotated polarization, but the piezoelectric and dielectric properties are not greatly affected. This work provides an intensive understanding of the effects of thermal cycling on the domain structure, which is useful for applications. [ABSTRACT FROM AUTHOR]

This study analyzes the regulatory mechanism of oxygen vacancy concentration on tail-to-tail charged domain walls (T–T CDWs), along with the writing time, conduction current magnitude, and retention performance of through-type T–T CDWs. The research results show that the highest density and length of T–T CDWs are achieved when the oxygen vacancy concentration is 1 × 1020 cm−3. Moreover, the successful writing of through-type T–T CDWs is limited to a certain electric field range, which is controlled by oxygen vacancy concentration. An increase in the oxygen vacancy concentration leads to a decrease in the maximum and minimum threshold electric fields required for writing through-type charged domain walls. The writing time and conductivity of through-type T–T CDWs determine the information writing speed and signal strength of domain wall memories, and the oxygen vacancy concentration also plays a regulatory role in both aspects. When the oxygen vacancy concentration is 1 × 1020 cm−3, the through-type T–T CDW exhibits the fastest writing speed, requiring only 8 ns. The magnitude of the conduction current of through-type T–T CDWs is directly proportional to the oxygen vacancy concentration. The through-type T–T CDWs formed by the aggregation of oxygen vacancies exhibit excellent retention performance, making them highly promising for applications in ferroelectric domain wall memories. Our research demonstrates that oxygen vacancies have a significant regulatory effect on the morphology and current response of charged domain walls, opening up new avenues for the study of domain wall memories. [ABSTRACT FROM AUTHOR]

A Landau–Devonshire thermodynamic energy density function for ferroelectric wurtzite aluminum scandium nitride (Al1−xScxN) solid solution is developed. It is parametrized using available experimental and theoretical data, enabling the accurate reproduction of composition-dependent ferroelectric properties, such as spontaneous polarization, dielectric permittivity, and piezoelectric constants, for both bulk and thin films. The maximum concentration of Sc for the wurtzite structure to remain ferroelectric is found to be 61 at. %. A detailed analysis of Al1−xScxN thin films reveals that the ferroelectric phase transition and properties are insensitive to substrate strain. This study lays the foundation for quantitative modeling of novel ferroelectric wurtzite solid solutions. [ABSTRACT FROM AUTHOR]

This paper proposes a piezoelectric energy harvester that concentrates force on the piezoelectric element by parallel springs. When vibrating, the force exerted by the mass is released at three equal points on the surface of the brass substrate through three parallel springs. This concentrated release of energy through the spring amplification effect facilitates large deformation of the piezoelectric ceramic sheet, resulting in a higher charge output. The results show that under the combined action of a 14 g annular hollow mass and a 0.3 mm wire diameter stainless steel spring, the energy harvester based on the lead zirconate titanate ceramic exhibited an outstanding output power of 1.0–32.1 mW at a low resonance frequency with acceleration amplitudes of 0.5–3 g (1 g = 9.8 m/s2). More importantly, to match the vibration frequency of the actual environment, this paper optimized the structure of the harvester and proposed that the harvester can be designed by selecting the weight of the mass block, the parameters and number of springs, and the shape of the brass substrate. The energy harvester designed in this study is expected to capture energy from low-frequency natural environments and exhibit outstanding output performance, which can provide guidelines for future efforts in this direction. [ABSTRACT FROM AUTHOR]

The electric field dependence of the electrocaloric effect is investigated in BaTiO 3 and Ba(Zr 0.12 Ti 0.88 )O 3 by a direct method with sub-mK temperature resolution. The field dependence of the caloric temperature change Δ T (E) shows a pronounced change within a few Kelvin around the Curie temperature for the first-order phase transition in BaTiO 3. The transition from a linear field dependence in the ferroelectric phase over a butterfly-shaped to a quadratic field dependence in the paraelectric phase is compared to predictions of Landau–Devonshire theory. The simultaneous measurement of caloric and dielectric properties further allows for the investigation of the polarization dependence Δ T (P) of the electrocaloric effect. We find clear deviations from the predicted quadratic polarization dependence for temperatures close to the Curie temperature. Ba(Zr 0.12 Ti 0.88 )O 3 shows in contrast only a slow and gradual change of the field dependence over a broad temperature range as a consequence of its diffuse phase transition. [ABSTRACT FROM AUTHOR]

This paper presents polarization loss and imprint in bilayer ferroelectric tunnel junctions as a function of relaxation time (< 1 s) and after different SET/RESET pulses. Measurements were performed on Hf 0.5 Zr 0.5 O 2 /Al 2 O 3 stack at room temperature and systematically compared to reference samples without Al 2 O 3. The experimental results were interpreted using self-consistent simulations coupling the polarization dynamic with charge trapping at the FE/DE interface. From this, mechanisms playing on short-term retention and imprint were explained dynamically. Amount of trapped charge modulated by amplitude and duration of SET/RESET pulses was presented as a root cause. [ABSTRACT FROM AUTHOR]

We conducted a comprehensive investigation on the influence of TiN thickness and stress on the ferroelectric properties of Hf 0.5 Zr 0.5 O 2 thin films. TiN top electrode layers with varying thicknesses of 2, 5, 10, 30, 50, 75, and 100 nm were deposited and analyzed. It was observed that the in-plane tensile stress in TiN films increased with the thickness of the TiN top electrode. This is expected to elevate the tensile stress in the Hf 0.5 Zr 0.5 O 2 film, consequently leading to an enhancement in ferroelectric polarization. However, the effect of stress on the ferroelectric behavior of Hf 0.5 Zr 0.5 O 2 films exhibited distinct stages: improvement, saturation, and degradation. Our study presents novel findings revealing a saturation and degradation phenomenon of in-plane tensile stress on the ferroelectric properties of polycrystalline Hf 0.5 Zr 0.5 O 2 films, thereby partially resolving the discrepancies between experimental observations and theoretical predictions. The observed phase transformation induced by tensile stress in Hf 0.5 Zr 0.5 O 2 films played a crucial role in these effects. Furthermore, we found that the impact of the TiN top electrode thickness on other factors influencing ferroelectricity, such as grain size and oxygen vacancies, was negligible. These comprehensive results offer valuable insights into the influence of stress and TiN top electrode thickness on the ferroelectric behavior of Hf 0.5 Zr 0.5 O 2 films. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) ferroelectric tunnel junctions (FTJs) have great potential in the design of non-volatile memory devices due to the tunneling electroresistance (TER) effect and the fact that it is not constrained by critical thickness. Incorporation of 2D ferroelectric materials in realistic FTJs inevitably involves the contacts to the traditional three-dimensional (3D) metals. However, how to design the FTJs by combining the 2D ferroelectric materials with the 3D metals still needs to be studied. In this work, we design a vertical 3D FTJ by adopting the 3D metal Au as the left and right electrodes and the 2D ferroelectric material In2Se3 together with h-BN as the central scattering region. By density functional theory combined with the non-equilibrium Green's function (NEGF) method, we demonstrate that the h-BN intercalation with a large bandgap plays the role of good "insulator," which breaks the symmetry of the left and right electrodes. As a result, we obtain the TER ratio of about 170%, and it can be further improved to about 1200% if two layers of In2Se3 (2L-In2Se3) are adopted as the tunneling barrier layer. Our results provide another way for the design and application of ferroelectric memory devices based on 2D ferroelectric materials. [ABSTRACT FROM AUTHOR]

Flexoelectricity in a macroscopically unpolarized multidomain ferroelectric is considered. It has been shown that the flexoelectric moduli are modified due to the piezoelectric effect in individual domains. The perturbation theory has been developed, where the effect appears in the third order. The estimate of the effect for lead titanate in the isotropic approximation has shown that corrections to the flexoelectric moduli f1111 and f1122 are comparable with their initial values and depend only on the initial value of f1212. The correction to f1212 is small, which allows one to use the perturbation theory. [ABSTRACT FROM AUTHOR]

In this work, we investigate the device-to-device variations in the remanent polarization of metal–ferroelectric–insulator–metal stacks based on ferroelectric hafnium–zirconium–oxide (HZO). Our study employs a 3D dynamic multi-grain phase-field model to consider the effects of the polycrystalline nature of HZO in conjunction with the multi-domain polarization switching. We explore the dependence of variations on various design factors, such as the ferroelectric thickness and voltage stimuli (set voltage, pulse amplitude, and width), and correlate the trends to the underlying polarization switching mechanisms. Our analysis reveals a non-monotonic dependence of variations on the set voltage due to the coupled effect of the underlying polycrystalline structure variations and the voltage dependence of polarization switching mechanisms. We further report that collapsing of oppositely polarized domains at higher set voltages can lead to an increase in variations, while ferroelectric thickness scaling lowers the overall device-to-device variations. Considering the dynamics of polarization switching, we highlight the key role of voltage and temporal dependence of domain nucleation in dictating the trends in variations. Finally, we show that using a lower amplitude pulse for longer duration to reach a target mean polarization state results in lower variations compared to using a higher amplitude pulse for shorter duration. [ABSTRACT FROM AUTHOR]

Ferroelectric oxides have gained research attention in the field of ferroelectric photovoltaics (PV) after the discovery of power conversion efficiency exceeding the Shockley–Queisser limit in BaTiO3 (BTO) crystals. However, advancement in this field is hindered by the wide bandgap (>3 eV) nature of ferroelectric oxides. In this work, a novel lead-free ferroelectric (1 − x)BTO − xBi(Ni2/3Nb1/3)O3 system was proposed and demonstrated to show bandgap reduction without compromising the polarization. Notably, the system displayed a bandgap reduction from 3.1 to 2.4 eV upon varying the composition from x = 0.0 to 0.05. Particularly, the optimal composition x = 0.02 showed enhancement in polarization (Pmax = 16 μC/cm2) and anomalous PV response with an open-circuit voltage of 6 V at 300 K. The origin of the bandgap reduction and polarization retention is explored experimentally by Raman spectroscopic measurements and analyzed theoretically by density functional theory. Our results revealed that the oxygen octahedral distortions and Ni2+ doping favor bandgap lowering, and Bi3+ ions stabilize the ferroelectric polarization. This study provides insight into the origin of bandgap tuning and paves the route for exploring new low-bandgap ferroelectric material with room temperature polarization. [ABSTRACT FROM AUTHOR]

Whispering gallery mode resonators (WGMRs) have garnered significant interest due to their potential applications in the fields of electro-optic modulation and microwave to optical photon conversion. In this study, we have leveraged an electro-optic crystal, lead indium niobate-lead magnesium niobate-lead titanate (PIN-PMN-PT), to fabricate a high-quality WGMR. Our investigation revealed that the crystal composition used in this work is 0.24PIN-0.45PMN-0.31PT, and each element of the whole sample is homogeneously distributed. The dielectric properties of the sample revealed the necessity of limiting the temperature and external electric field frequency to below 100 °C and 106 Hz, respectively. The obtained optical quality factor value (Q value) of the resonator is ∼0.7 × 105. Impressively, our resonator could be conveniently tuned by exploiting the enormous inverse piezoelectric effect d31 of the crystal, thereby alleviating the need for precise fabrication. Furthermore, a theoretical analysis of our resonator revealed that a calculated resonance wavelength shift is within a broad range of 2.16 nm. Intriguingly, if the surface roughness of the resonator is reduced tenfold, we can increase the calculated Q value dependent on surface scattering by 104. Our finding showcases the tremendous potential of the PIN-PMN-PT crystal-based WGMR as versatile building blocks for a variety of applications in the burgeoning field of photonic technology. [ABSTRACT FROM AUTHOR]

Large-size Pb(Mg1/3Nb2/3)O3-PbTiO3 (PMN-PT) based ferroelectric single crystals have been grown successfully by the vertical Bridgman method for application in the field of high-end piezoelectric devices. The piezoelectric and dielectric performance uniformity of PMN-PT based ferroelectric crystals is a critical application requirement. Recently, alternating current poling (ACP) has attracted much attention due to its low cost and high efficiency in improving the piezoelectric properties of PMN-PT based crystals. Here, we report the comparison of the performance fluctuation of direct current poling (DCP) and ACP Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 (PIN-PMN-PT) ferroelectric single crystals grown in the [110] direction using the vertical Bridgman method. The fluctuation of piezoelectric coefficient d33, dielectric constant ɛT33/ɛ0, and dielectric loss tanδ was presented. We found that the average d33 and ɛT33/ɛ0 of ACP samples are 1290 and 1500 pC/N and 3890 and 4290 for two different wafers, which were 18% and 23%, 21% and 26% higher than DCP samples. The tanδ of ACP samples was much lower than that of DCP samples. The DCP and ACP samples exhibited the close data of the fluctuation ratios of d33 and ɛT33/ɛ0. The fluctuation ratios of d33 and ɛT33/ɛ0 for DCP and ACP samples are all less than 10%. This work offers a reference for practical ACP technique applications. [ABSTRACT FROM AUTHOR]

Because of their full compatibility with CMOS technology, HfO2-based ferroelectrics, and especially Hf0.5Zr0.5O2 (HZO), attract a lot of attention. However, the overwhelming majority of measurement techniques provides only information about the cumulative electrical response of many domains of HZO, i.e., at the macroscopic level. So far, only piezoresponse force microscopy technique was applied to visualize distinct ferroelectric domains in HZO and to analyze the local switching behavior in the microscopic level. This work introduces the possibility of using electron beam-induced current (EBIC) technique in the scanning electron microscope to visualize the gradual polarization reversal of HZO and to obtain the local polarization dynamics. We show that although the local EBIC signal is affected by surrounding domains, studying the variations in the ferroelectric response of individual domains as well as the spread of the local stiffness and local imprint is possible by this method. Besides, we show the connection between the EBIC current and an electric field across passive non-ferroelectric layers at interfaces between HZO and metal electrodes, which opens up additional opportunities to use the EBIC technique for investigations of interface-dependent properties of HZO ferroelectrics in the future. [ABSTRACT FROM AUTHOR]

Because of their full compatibility with CMOS technology, HfO2-based ferroelectrics, and especially Hf0.5Zr0.5O2 (HZO), attract a lot of attention. However, the overwhelming majority of measurement techniques provides only information about the cumulative electrical response of many domains of HZO, i.e., at the macroscopic level. So far, only piezoresponse force microscopy technique was applied to visualize distinct ferroelectric domains in HZO and to analyze the local switching behavior in the microscopic level. This work introduces the possibility of using electron beam-induced current (EBIC) technique in the scanning electron microscope to visualize the gradual polarization reversal of HZO and to obtain the local polarization dynamics. We show that although the local EBIC signal is affected by surrounding domains, studying the variations in the ferroelectric response of individual domains as well as the spread of the local stiffness and local imprint is possible by this method. Besides, we show the connection between the EBIC current and an electric field across passive non-ferroelectric layers at interfaces between HZO and metal electrodes, which opens up additional opportunities to use the EBIC technique for investigations of interface-dependent properties of HZO ferroelectrics in the future. [ABSTRACT FROM AUTHOR]

It is of great significance to design an efficient heterostructure for photocatalytic hydrogen production to solve the energy shortage and environmental crisis. In this letter, we investigate the structure, electron of interface, optical, charge transfer, and photocatalytic mechanism of three different ZnIn2S4/α-In2Se3 heterostructures by hybrid density functional calculation. It is interesting that the presence of an external electric field not only can change the bandgap but also can modulate the band alignment type. Among them, heterostructure A belongs to type II heterostructure, and heterostructure B and C belong to a Z-scheme heterostructure. Especially in heterostructure C, the electrons deposited on CBM of a ZnIn2S4 monolayer will play an important role in the hydrogen production process. Meanwhile, the small bandgap of ZnIn2S4/α-In2Se3 Z-scheme heterostructures enables it to obtain a wide light absorption range. Therefore, this study contributes to the design of a novel and potential Z-scheme heterostructure photocatalyst with broad application prospects in both electronic and optoelectronic fields. [ABSTRACT FROM AUTHOR]

PIBs are emerging as a promising energy storage system due to high abundance of potassium resources and theoretical energy density, however, progress of PIBs is severely hindered by structural instability and poor cycling of anode material during continual insertion and extraction of larger‐sized K+. Hence, developing anode material with structural stability and stable cycling remains a great challenge. Herein, band gap‐tuned Mo‐doped and carbon‐coated lead titanate (CMPTO) with zero‐strain K+ storage is presented as ultra‐stable PIBs anode. Mo doping introduces narrowed band gap and optimized crystal lattice for enhanced intrinsic electron and ion transfer. Demonstrated by in situ XRD characterizations, the crystal structure stays stable with unchanged peak positions, fully revealing zero‐strain characteristic of CMPTO anode during potassium storage for stable cyclic capability. Ultimately, CMPTO anode achieved ultra‐stable cycling performance of 7000 cycles at 500 mA g−1 with high capacity retention of 90 % and considerable specific capacity of 130.9 mAh g−1 after 600 cycles at 100 mA g−1; with relatively large density, CMPTO realized eminent volumetric capacity of 1111.09 mAh cm−3 and ultra‐long cycling life of 10000 cycles at 7041 mA cm−3. This work introduces a promisingly new route into developing anode materials with ultra‐stable performance for PIBs. [ABSTRACT FROM AUTHOR]

Lead‐free potassium sodium niobate (KNN) ferroelectrics have emerged as promising alternatives to lead‐based materials due to their reduced toxicity and sometimes enhanced properties. The opportunity to modify the ferroelectric properties by doping, nevertheless, differs from lead‐based ceramics. A much lower impact with increasing dopant concentration was observed. This study systematically investigates the differences in defect chemistry of Na0.475K0.475Li0.065Nb0.92Ta0.08O3 ceramics through iron (Fe) acceptor doping and calcium (Ca) donor doping at varying concentrations. From the defect chemical point of view, it becomes evident that the impact of intrinsic defects on the electrical properties exceeds the effect of extrinsic defects induced by doping. The performance of the donor‐doped (Ca2+) ceramics closely resembles that of undoped KNN. Thus, hardly any change in ferroelectric properties and conductivity is observed. For the Fe‐doped samples, the conductivity and its contribution to the dielectric loss increased, which is not to the benefit of an application as a ferroelectric. Therefore, the concepts of "softening" and "hardening" of ferroelectric properties by doping are incompatible with regularly sintered KNN ceramics. [ABSTRACT FROM AUTHOR]

Lead-free relaxor ferroelectrics are useful in energy storage applications. In particular, BaTi 2 O 5 -based dielectric materials may have great potential for such applications. In this study, polycrystalline Ba 0.95 Sr 0.05 Ti 2 O 5 - x La (BST2- x La) ceramics were synthesized using a standard solid-state reaction method with as-prepared nanoparticles prepared via a modified Pechini polymeric precursor method. The structural and electrical properties of the BST2- x La ceramics were systematically investigated using a series of measurements. The phase analysis results confirm that La3+ is a donor dopant that replaced Ba2+ sites in the structure, which results in a decrease in oxygen vacancies to maintain charge neutrality. The intrinsic electronic conduction mechanism for electrical conductivity was evaluated from the fitted activation energy based on the Arrhenius equation. The relaxor ferroelectric behaviour and energy storage density and efficiency are improved by the addition of a small amount of lanthanum (<3.6 mol%) because of the charge and ionic radius mismatch in the structure. These results suggest that lanthanum can effectively optimise the relaxor ferroelectrics of BST2- x La ceramics, which have promising potential as energy storage materials. • Pure monoclinic-phase polycrystalline BST2- x La ceramics were synthesized. • La3+ acted as a donor dopant in the structure. • Mechanism of intrinsic electronic conduction in the ceramics was deduced. • La3+ could optimise the relaxor ferroelectric properties of BST2- x La ceramics. • The energy storage density and efficiency were improved at small values of x. [ABSTRACT FROM AUTHOR]

The 0.55Bi(Mg1/2Ti1/2)O3–0.45PbTiO3 ceramics exhibit notable dielectric anomalies across three temperature ranges. The low‐temperature anomaly is attributed to a reentrant dipole glass‐like relaxor behavior; the mid‐temperature anomaly results from a ferro‐paraelectric phase transition; and the high‐temperature anomaly is associated with a diffuse phase transition. The system demonstrates favorable piezoelectric, electromechanical, and ferroelectric properties. Specifically, the ceramic presents a piezoelectric coefficient (d33) of 220 pC/N, an electromechanical coupling factor (kp) of 27%, and a remanant polarization (Pr) of 32.5 μC/cm2. Moreover, it maintains an operational capability up to 643 K. The unsaturated P(E) loops are formed through the coupling polarization between polar nanoregions (PNRs) and P4mm ferroelectric domains. By examining the electrical modulus, the dynamic PNRs resulting from ferroelectric phonon localization and the formation of P4mm ferroelectric domains were analyzed. The result reveals a mesoscale coupling relationship between the origin of high‐temperature piezoelectric stability and the dynamics of PNRs, thereby providing noble insights into the (1 − x)BiMeO3–xPbTiO3 system. [ABSTRACT FROM AUTHOR]

Ceramic capacitors are widely used devices due to their excellent characteristics, such as rapid charge and discharge rates and high power density. However, simultaneously attaining exceptional energy storage performance and outstanding cycling stability in ceramic-based energy storage capacitors remains a considerable challenge. In this work, a multi-scale synergistic optimization strategy was proposed to enhance the energy storage performance and cycling stability of K 0.5 Na 0.5 NbO 3 ceramics, accomplished through grain refinement, introducing polar nanoregions (PNRs), and inducing weakly polar pseudo-cubic phases. As a result, ultrafine grains (∼110 nm), excellent energy storage performance [energy storage density (W rec) ∼ 3.16 J/cm3, energy storage efficiency (η) ∼ 65%], and incredible cycling stability (W rec variation: ∼0.09%, η variation: ∼0.28%) are concurrently realized in the 0.93K 0.5 Na 0.5 NbO 3 -0.07(Sr 0.7 La 0.2)(Mg 1/3 Nb 2/3)O 3 relaxation ferroelectric ceramic. This work investigates the microscopic origins of the improved energy storage performance of KNN-based ceramics and presents a synergistic optimization strategy to achieve exceptional energy storage performance and incredible cycling stability. [ABSTRACT FROM AUTHOR]

The 0.55Bi(Mg1/2Ti1/2)O3–0.45PbTiO3 ceramics exhibit notable dielectric anomalies across three temperature ranges. The low‐temperature anomaly is attributed to a reentrant dipole glass‐like relaxor behavior; the mid‐temperature anomaly results from a ferro‐paraelectric phase transition; and the high‐temperature anomaly is associated with a diffuse phase transition. The system demonstrates favorable piezoelectric, electromechanical, and ferroelectric properties. Specifically, the ceramic presents a piezoelectric coefficient (d33) of 220 pC/N, an electromechanical coupling factor (kp) of 27%, and a remanant polarization (Pr) of 32.5 μC/cm2. Moreover, it maintains an operational capability up to 643 K. The unsaturated P(E) loops are formed through the coupling polarization between polar nanoregions (PNRs) and P4mm ferroelectric domains. By examining the electrical modulus, the dynamic PNRs resulting from ferroelectric phonon localization and the formation of P4mm ferroelectric domains were analyzed. The result reveals a mesoscale coupling relationship between the origin of high‐temperature piezoelectric stability and the dynamics of PNRs, thereby providing noble insights into the (1 − x)BiMeO3–xPbTiO3 system. [ABSTRACT FROM AUTHOR]

Thin-film ferroelectric doped hafnia has emerged as a promising candidate for non-volatile computer memory devices due to its CMOS compatibility. The ferroelectricity in thin-film HfO2 is defined by the polar orthorhombic phase, whose stabilization depends on various parameters, such as doping species, stress, thickness, crystallization annealing temperature, etc. The concentration of oxygen vacancies is yet another parameter affecting the stabilization of the ferroelectric phase in HfO2 thin films. Here, we report on the effect of oxygen vacancies introduced in Y-doped HfO2 (HYO) films during reactive pulsed laser deposition on their ferroelectric properties, which we systematically study by correlating structural and electrical properties. Among different techniques, near-edge x-ray absorption fine structure analysis is successfully employed to distinguish between structurally similar ferroelectric orthorhombic and paraelectric tetragonal phases. It is shown that oxygen vacancies introduced at a certain concentration in HYO films can be used as a tool to control the phase composition as well as to decrease the formation energy (crystallization temperature) of the ferroelectric phase. Based on these results, we demonstrate a back-end-of-line compatible ferroelectric HYO capacitor device with competitive functional properties. [ABSTRACT FROM AUTHOR]

This article discusses the widespread problem of polarization fatigue in ferroelectric materials. After a review of the bibliographical data on this topic but also on the older and equally widespread problem of dielectric relaxation in solids, a possible correlation between these two phenomena is established by observing that the decrease with time of polarization obeys the Curie–von Schweidler (CVS) law like the relaxation current. An electrical model involving a charge trapping mechanism by electronic defects in bandgap at the contact/ferroelectric interface is then developed, which simultaneously explains polarization fatigue and relaxation current. The CVS law is found considering interface traps with a continuum of time constants. This study sheds new light on the origin of these phenomena, which remain unexplained to date. [ABSTRACT FROM AUTHOR]

Structurally correlated ferroelectric phase transitions induced by temperature are reported for the solid solution Pb0.6Ca0.4TiO3 compound. Such phase transitions were analyzed by considering different parameters, such as lattice parameters, microstrain, dielectric properties, and thermal analysis. Synchrotron x-ray diffraction and Rietveld refinement studies revealed a tetragonal symmetry from room temperature up to ∼550 K and uniaxial microstrain from room temperature to ∼400 K. The first thermally driven phase transition observed was from displacive ferroelectric tetragonal symmetry to another non-displacive tetragonal symmetry. The next phase transition was from the tetragonal to cubic. The electric permittivity as a function of temperature for frequency from 1 kHz to 1 MHz and the differential scanning calorimetry report features typical of ferroelectric–paraelectric phase transition only around 400 K, and no other abrupt change in properties is observed at 550 K, indicating the sequence of first- and then second-order phase transition. [ABSTRACT FROM AUTHOR]

Ferroelectric (Hf,Zr)O2 thin films have attracted increased interest from the ferroelectrics community and the semiconductor industry due to their ability to exhibit ferroelectricity at nanoscale dimensions. The properties and performance of the ferroelectric (Hf,Zr)O2 films generally depend on various factors such as surface energy (e.g., through grain size or thickness), defects (e.g., through dopants, oxygen vacancies, or impurities), electrodes, interface quality, and preferred crystallographic orientation (also known as crystallographic texture or simply texture) of grains and/or domains. Although some factors affecting properties and performance have been studied extensively, the effects of texture on the material properties are still not understood. Here, the influence of texture of the bottom electrode and Hf0.5Zr0.5O2 (HZO) films on properties and performance is reported. The uniqueness of this work is the use of a consistent deposition process known as Sequential, No-Atmosphere Processing (SNAP) that produces films with different preferred orientations yet minimal other differences. The results shown in this study provide both new insight on the importance of the bottom electrode texture and new fundamental processing-structure–property relationships for the HZO films. [ABSTRACT FROM AUTHOR]

Ferroelectric (Hf,Zr)O2 thin films have attracted increased interest from the ferroelectrics community and the semiconductor industry due to their ability to exhibit ferroelectricity at nanoscale dimensions. The properties and performance of the ferroelectric (Hf,Zr)O2 films generally depend on various factors such as surface energy (e.g., through grain size or thickness), defects (e.g., through dopants, oxygen vacancies, or impurities), electrodes, interface quality, and preferred crystallographic orientation (also known as crystallographic texture or simply texture) of grains and/or domains. Although some factors affecting properties and performance have been studied extensively, the effects of texture on the material properties are still not understood. Here, the influence of texture of the bottom electrode and Hf0.5Zr0.5O2 (HZO) films on properties and performance is reported. The uniqueness of this work is the use of a consistent deposition process known as Sequential, No-Atmosphere Processing (SNAP) that produces films with different preferred orientations yet minimal other differences. The results shown in this study provide both new insight on the importance of the bottom electrode texture and new fundamental processing-structure–property relationships for the HZO films. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) valleytronic materials are both fundamentally intriguing and practically appealing to explore novel physics and design next-generation devices. However, traditional control means such as optic pumping or magnetic field cannot meet the demands of modern electron devices for miniaturization, low-dissipation, and non-volatility. Thus, it is attractive to combine the ferroelectric property with valley property in a single compound. In this paper, the recent progress of ferroelectric-valley coupling is reviewed. First, we briefly recall the development of valleytronics in the past several years. Then, various structures demonstrating ferroelectric-valley coupling, including heterostructures and intrinsic materials, are introduced. Subsequently, we describe ferroelectric-valley coupling in sliding and adsorption system and the unconventional ferroelectricity in the moiré system. Finally, we discuss the research status and outlook. We hope that this perspective will be helpful to bridge the gap between valleytronics and ferroelectrics in 2D materials and inspire further exciting findings. [ABSTRACT FROM AUTHOR]

The inverse relationship between the piezoelectricity and depolarization temperature Td impedes the development of Bi0.5Na0.5TiO3 (BNT)-based ceramics. To realize the goal of enhancing the piezoelectricity together with a deferred Td, the intrinsic formation mechanism of Td should be well understood. In this work, considering the role A-site cations play in manipulating the relaxor behavior of BNT, Pb2+, Ba2+, Sr2+, and Ca2+ (with distinguished ferroelectricity and polarity) are selected to investigate the formation mechanism of Td. Td reflects the stability of polarizations, which could be manipulated through modifying the polarization field and local electric and strain fields. The introduction of Pb2+ and Ba2+ increases the long-range correlated ferroelectric P4mm phase, which strengthens the polarization field and stabilizes polarizations, while the introduction of Sr2+ and Ca2+ increases the short-range correlated ferroelectric P4bm phase and the non-ferroelectric phase, which weakens the polarization field and destabilizes polarizations. Domain structures captured by a piezoresponse force microscope corroborate the effect of Pb2+ and Ba2+ in stabilizing polarizations and Sr2+ and Ca2+ in destabilizing polarizations. Therefore, by introducing the ferroelectric component that exhibits a different local symmetry to the BNT-matrix and can also provide a strong polarization field, the simultaneously enhanced piezoelectricity together with a deferred Td could be realized, as validated in the designed BNT-xPbTiO3 system. This work investigates the formation mechanism of Td and guides the design of high-performance systems in BNT-based materials, benefiting the understanding of BNT-based relaxor ferroelectrics. [ABSTRACT FROM AUTHOR]

Out-of-plane polarized ferroelectric materials in a capacitive structure provide a key component for several technological applications. Furthermore, two-dimensional materials are expected to aid in the quest for both ultrathin and flexible electronics. Of the various two-dimensional ferroelectrics with out-of-plane polarization, CuInP2S6 is special in that the Cu atoms are highly mobile and it has been shown to possess both low- and high-polarization states. Using density-functional-theory calculations, we explore the stabilization of the ferroelectric state for several prototypical metal contacts (Gr, Ni, Cu, Au, and Ag). In all cases, we find that the ferroelectric state can be stabilized at fewer layers than in the freestanding case. For all of the considered conventional metal contacts, we also find the existence of a quasi-ferroelectric state that stabilizes a polar phase for thicknesses greater than two layers of CIPS. In the cases of Au and Ag, interfacial alignment and strain can be used to stabilize ferroelectricity at the bilayer limit. Furthermore, we find that the strength of the interaction between the contact and CuInP2S6 also leads to stabilization of the high-polarization state when ferroelectricity is stabilized. Lastly, energy-barrier calculations show that the system is still switchable in the presence of contact doping from the metal contacts. [ABSTRACT FROM AUTHOR]

Out-of-plane polarized ferroelectric materials in a capacitive structure provide a key component for several technological applications. Furthermore, two-dimensional materials are expected to aid in the quest for both ultrathin and flexible electronics. Of the various two-dimensional ferroelectrics with out-of-plane polarization, CuInP2S6 is special in that the Cu atoms are highly mobile and it has been shown to possess both low- and high-polarization states. Using density-functional-theory calculations, we explore the stabilization of the ferroelectric state for several prototypical metal contacts (Gr, Ni, Cu, Au, and Ag). In all cases, we find that the ferroelectric state can be stabilized at fewer layers than in the freestanding case. For all of the considered conventional metal contacts, we also find the existence of a quasi-ferroelectric state that stabilizes a polar phase for thicknesses greater than two layers of CIPS. In the cases of Au and Ag, interfacial alignment and strain can be used to stabilize ferroelectricity at the bilayer limit. Furthermore, we find that the strength of the interaction between the contact and CuInP2S6 also leads to stabilization of the high-polarization state when ferroelectricity is stabilized. Lastly, energy-barrier calculations show that the system is still switchable in the presence of contact doping from the metal contacts. [ABSTRACT FROM AUTHOR]

Lead zirconate titanate (Pb (Zrx, Ti1−x)O3: PZT) is a well-known ferroelectric compound, in which long-range polar order is usually developed. In the present study, it was clarified by distortion-corrected atomic-scale scanning transmission electron microscopy imaging that long-range polar order is disrupted in PZT by utilizing composition-modulated superlattice. Shape of unit cell was unusual both in the Pb(Zr0.65Ti0.35)O3 (PZT65) and Pb(Zr0.30Ti0.70)O3 (PZT30) layers, which was due to mutual in-plane lattice constraint. By taking account of this, first-principles calculations clarified that multiple directions can be energetically favorable for lead-ion displacement, which explains a reason why long-range polar order was disrupted. [ABSTRACT FROM AUTHOR]

Iron-enriched ferroelectrics are of particular interest as piezoactive components of piezoelectric-ferrite ME ceramics. This is due to the phase composition similarity and the reduction of expected interfacial doping effects during high-temperature calcination. This idea seems attractive, but laborious due to the significantly limited number of possible piezoelectric–ferrite combinations. Therefore, there is practically no data on such systems in the literature. ME composite ceramics based on the highly efficient Fe-containing Pb(Fe 0.5 Nb 0.5) 0.935 Ti 0.065 O 3 (PFNPT) ferroelectric has been studied. (100-х) wt.% Pb(Fe 0.5 Nb 0.5) 0.935 Ti 0.065 O 3 (PFNPT) + х wt.% Ni 0.9 Co 0.1 Cu 0.1 Fe 1.9 O 4-d (NCCF) composite systems has been obtained by the solid-state method at 1050 °C, with no foreign phases. The specimens densities amounted to ∼80% of the theoretical. It has been shown that the ME conversion efficiency and other composites properties are significantly influenced by the PFNPT precursor pre-treatment method. The maximum value of the ME coefficient ΔΕ/ΔΗ = 75 mV/(cm Oe) has been observed for specimens with x = 50–60 made from PFNPT powder with the addition of Li 2 CO 3. An increase in the ME composites sintering temperature to 1150 °C leads to the formation of Pb 2 Nb 2 O 7 foreign phase with a pyrochlore structure along the grain boundaries. The ME coefficient ΔΕ/ΔΗ does not exceed 15 mV/(cm⋅Oe). There is an threefold decrease in the composites piezoelectric parameters (piezoelectric coefficients d ij , g ij), as well as in their magnetic properties (magnetizations M S , M R) due to piezophase degradation, which is presumably associated with a change in the cations distribution over A and B sublattices of the spinel structure. [ABSTRACT FROM AUTHOR]

BiFeO3 is a multiferroic material, its tetragonality (T) phase usually exhibits large tetragonality (c/a ratio) and strong ferroelectricity. Unlike the commonly used method of strain engineering via substrate, here we present a general and practical approach for obtaining T-like phase BiFeO3 films through (Ba,Ca)TiO3 doping (BF-BCT). The BF-BCT film coherently grows on the La0.7Sr0.3MnO3/(La0.18Sr0.82)(Al0.59Ta0.41)O3 (001) substrate even at 180 nm thick, implying a very large critical thickness, and shows a large tetragonality of 1.12. Impressively, the films exhibit a giant remanent polarization (2Pr) of 320 μC/cm2, which is higher than the corresponding values of any other lead-free ferroelectric films reported to date. Cross-sectional scanning transmission electron microscopy measurements confirm the presence of the T-like phase in BF-BCT films, where the giant polarization might be attributed to the off-center B-site atom. The BF-BCT films are structurally homogeneous without any precipitation of the second phase. The giant polarization observed in the BF-BCT films indicate their great potential for application in next-generation storage and information devices. [ABSTRACT FROM AUTHOR]

Developing highly tunable multifunctional performances in one ferroelectric system is in line with the integration trend of electronic equipment. Herein, rare earth erbium (Er) modulated 0.95K 0.5 Na 0.5 NbO 3 –0.05Bi(Li 0.5 Nb 0. 5)O 3 – x %Er photoluminescent–ferroelectric energy storage multifunctional ceramics are prepared. All the compositions exhibit a similar grain size and compact microstructure. In addition, the optimized Er dopant enhances the enhanced relaxor characteristic and reduces oxygen vacancies. The introduction of Er3+ into perovskite lattice contributes to the observed photoluminescence behavior. Therefore, high effective energy storage density (W rec) of 7.17 J/cm3, energy storage efficiency (η) of 65.4%, and strong green/red upconversion photoluminescence are obtained in x = 0.2 sample. This work opens up a paradigm to develop multifunctional ferroelectric ceramics for application in electro-optical devices. [ABSTRACT FROM AUTHOR]

Recently, 2D ferroelectric (FE) heterostructures have become a subject of great interest due to their potential device applications and the underlying physics involved. In this study, the first‐principles calculations are employed to examine the FE control of electronic structures in 2D FE heterostructures, specifically In2Se3/h‐BN and CuInP2S6 (CIPS)/h‐BN. In these results, it is demonstrated that by reversing the polarization of the FE layers, the band alignment of the heterostructures can be interconverted between type II and type I. For In2Se3/h‐BN, the variation of out‐of‐plane polarization can be attributed to the hindrance and facilitation of charge transfer from h‐BN to In2Se3 by the intrinsic electric field of the In2Se3 monolayer. For CIPS/h‐BN heterostructures, the higher transferred charge in the Cdn configuration due to the presence of built‐in electric fields and the stronger interfacial interaction in the Cdn configuration result in a higher polarization value compared to the Cdn configuration. Moreover, the carrier mobility of the heterostructures can also be effectively modulated by the FE polarization. In these findings, the potential significance of FE heterostructures with tunable band alignment and bandgap is highlighted in the development of nanoscale optoelectronic devices. [ABSTRACT FROM AUTHOR]

This paper thoroughly examines lanthanum-doped lead titanate (PbLaxTi(1−0.75x)O3), a perovskite-based ceramic material, focusing on its structural properties, vibrational behavior, and radiation shielding capabilities. Using advanced techniques like X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, and transmission electron microscopy (TEM), we explore the intricate relationship between lanthanum doping levels and material properties. Additionally, we assess its radiation shielding potential through metrics. Computational approaches employing the FLUKA code help evaluate theoretical values. Our findings reveal that increasing lanthanum concentration alters crystal atom arrangement, influences vibrational patterns, and enhances radiation shielding effectiveness. Increasing lanthanum concentration resulted in a maximum 7.55% rise in the mass attenuation coefficient (MAC) at 0.059 MeV. The half-value layer (HVL) decreased by 4.68% at 1.33 MeV, and the mean free path (MFP) decreased by 5.78% at 1.41 MeV with increased lanthanum ratio. Moreover, the radiation protection efficiency (RPE) increased from 30.7779 to 32.67442% at 0.059 MeV as lanthanum content increased. These findings offer valuable insights into material characteristics and suggest potential applications in enhancing radiation shielding for medical and industrial purposes. This comprehensive analysis provides practical insights for potential applications, particularly in medical or industrial radiation protection. The data-driven approach here paves the way for future research at the intersection of data science and material science, advancing material design and understanding doped perovskite materials. [ABSTRACT FROM AUTHOR]

In this study, we report on the characterization of the magnetoelectric coupling coefficient in Ba-substituted Pb(Zr, Ti)O3/Co40Fe40B20 (BPZT/CoFeB) nanoscaled waveguides with lateral dimensions of 700 nm using propagating spin-wave spectroscopy. The characterization was conducted in a Damon–Eshbach configuration to maximize the magnetoelastic coupling strength, as predicted by strain distribution calculations using finite element simulations. The spin-wave resonance frequency is controlled by applying bias voltages on the magnetoelectric waveguide. The magnitude of the frequency shift was correlated with the strength of the magnetoelastic field, which reached a maximum value of 5.71 mT in our experiments. In addition, the results demonstrated that the coupling coefficient behavior is associated with the hysteretic ferroelectric nature of BPZT, reaching a maximum value of 1.69 mT/V. [ABSTRACT FROM AUTHOR]

In order to deeply investigate the dielectric and ferroelectric photovoltaic properties of BiFeO3 (BFO) thin films, the Pt/BFO/La 0. 5 Sr 0. 5 CoO3 (LSCO) heterostructure ferroelectric capacitor grown on (001) SrTiO3 (STO) substrate is successfully fabricated by off-axis magnetron sputtering. The X-ray diffraction (XRD) and Phi scanning results show that the STO-based BFO and LSCO films are both (001) epitaxial structure. Although the BFO ferroelectric film exhibits an obvious dielectric dispersion phenomenon, a remarkable ferroelectric photovoltaic performance is obtained with open circuit voltage ( V OC ) of 0.38 V and short-circuit current ( J SC ) of 0.23 mA/cm2, respectively. With increasing test temperatures, V OC decreases slowly and then rapidly, while J SC increases rapidly and then decreases. At a critical temperature of 80∘C, the BFO ferroelectric film exhibits a faster photovoltaic response, in which the values of V OC and J SC are about 0.19 V and 0.28 mA/cm2, respectively. Moreover, the energy band analysis indicates that a large work function difference (∼ 1 eV) between LSCO and Pt leads to a strong built-in electric field in the BFO film, which is beneficial to separate the photo-generated carriers and improve ferroelectric photovoltaic effect. In all, this study not only shows that BFO is an excellent and environmentally friendly photovoltaic candidate material, but also provides a practical strategy for improving the performance of BFO ferroelectric photovoltaic devices. [ABSTRACT FROM AUTHOR]

Ferroelectric wurtzite‐type aluminum scandium nitride (Al1−xScxN) presents unique properties that can enhance the performance of non‐volatile memory technologies. The realization of the full potential of Al1−xScxN requires a comprehensive understanding of the mechanism of polarization reversal and domain structure dynamics involved in the ferroelectric switching process. In this work, transient current integration measurements performed by a pulse switching method are combined with domain imaging by piezoresponse force microscopy (PFM) to investigate the kinetics of domain nucleation and wall motion during polarization reversal in Al0.85Sc0.15N capacitors. In the studied electric field range (from 4.4 to 5.6 MV cm−1), ferroelectric switching proceeds via domain nucleation and wall movement. The currently available phenomenological models are shown to not fully capture all the details of the complex dynamics of polarization reversal in Al0.85Sc0.15N. PFM reveals a non‐linear increase of both domain nucleation rate and lateral wall velocity during the switching process, as well as the dependency of the domain pattern on the polarization reversal direction. A continuously faster N‐ to M‐polar switching upon cycling is reported and ascribed to an increasing number of M‐polar nucleation sites and density of domain walls. [ABSTRACT FROM AUTHOR]

The beneficial effects of lanthanide incorporation into 0.94Na0.5Bi0.5TiO3-0.06BaTiO3 (BNT-BT) matrix on its functional properties were investigated. The conventional solid-state method was used for synthesizing samples. The structural refinement revealed that all samples crystallized in R3c rhombohedral symmetry. Raman spectroscopy study was carried out using green laser excitation and revealed that no clear perceptible variation in frequency is observed. Dielectric measurements unveiled that the introduction of rare earth obstructed the depolarization temperature promoted in BNT-BT, the diffusive phase transition decreasing with increasing lanthanide size. Only dysprosium addition showed comparable diffusion constant and dielectric behavior as the unmodified composition. Further, the comparison of the obtained ferroelectric hysteresis and strain-electric field loops revealed that only Dy-phase exhibited interesting properties comparing parent composition. In addition, the incorporation of lanthanides Ln3+ into the BNT-BT matrix led to the development of luminescence characteristics in the visible and near infrared regions, depending on the excitation wavelengths. The simultaneous occurrence of photoluminescence and ferroelectric/piezoelectric properties opens up possibilities for BNT-BT-Ln to exhibit multifunctionality in a wide range of applications. [ABSTRACT FROM AUTHOR]

With the rapid development of optoelectronic technology, the realization of multi-functional properties of ferroelectrics has recently become a hot research topic. In the present study, a high electrostrictive effect and excellent photoluminescence properties have been achieved by introducing rare earth Er3+ ions into the high-performance 0.96(K 0.48 Na 0.52)(Nb 0.95 Sb 0.05)O 3 -0.04Bi 0.5 (Na 0.82 K 0.18) 0.5 ZrO 3 (0.96KNNS-0.04BNKZ) ferroelectric ceramic. As a result of the Er3+ doping, the ferroelectric long-range order of 0.96KNNS-0.04BNKZ was disrupted, which led to the formation of polar nanoregions and electrostriction enhancement. The sample that was doped with 0.8 mol% Er3+ ions showed a high electrostrictive strain of ∼0.11 % (at 80 kV/cm), with a large electrostrictive coefficient, Q 33, of 0.033 m4/C2. Q 33 was not sensitive to either a temperature change or field cycling. In addition, the Er3+-modified samples showed a bright up-conversion photoluminescence with a strong green emission, which could be explained by the presence of Er3+ activator ions. Furthermore, an excellent optical temperature performance, with a sensitivity of S = 0.0075 K−1 at 570 K, was achieved for the ceramic that was doped with 0.1 mol% Er3+. This sensitivity was higher than for most rare earth-doped ferroelectric materials. Because of these excellent optical and electrical characteristics, the Er3+-doped 0.96KNNS-0.04BNKZ-based ferroelectrics demonstrated promising prospects for applications in optical-electrically integrated and coupling devices. [ABSTRACT FROM AUTHOR]

We introduce a machine learning-based approach called ab initio generalized Langevin equation (AIGLE) to model the dynamics of slow collective variables (CVs) in materials and molecules. In this scheme, the parameters are learned from atomistic simulations based on ab initio quantum mechanical models. Force field, memory kernel, and noise generator are constructed in the context of the Mori-Zwanzig formalism, under the constraint of the fluctuation-dissipation theorem. Combined with deep potential molecular dynamics and electronic density functional theory, this approach opens the way to multiscale modeling in a variety of situations. Here, we demonstrate this capability with a study of two mesoscale processes in crystalline lead titanate, namely the field-driven dynamics of a planar ferroelectric domain wall, and the dynamics of an extensive lattice of coarse-grained electric dipoles. In the first case, AIGLE extends the reach of ab initio simulations to a regime of noise-driven motions not accessible to molecular dynamics. In the second case, AIGLE deals with an extensive set of CVs by adopting a local approximation for the memory kernel and retaining only shortrange noise correlations. The scheme is computationally more efficient than molecular dynamics by several orders of magnitude and mimics the microscopic dynamics at low frequencies where it reproduces accurately the dominant far-infrared absorption frequency. [ABSTRACT FROM AUTHOR]

Electric, dielectric, and optical (band gap) properties of pure multiferroic as well as La- and Ni-doped SrFe 12 O 19 (SFO) (at different sites) are investigated using a microscopic model and Green's function technique. The concentration dependence of the polarization P is considered for substitution of rare earths ions on the Sr sites. For a small La ion doping concentration, x = 0.1, La-doped SFO is ferroelectric, whereas for a larger doping concentration, for example x = 0.5, it is antiferroelectric. The real part of the dielectric constant ϵ increases with an increasing magnetic field h. ϵ decreases with an increasing frequency and La dopants. Therefore, La-doped SFO is suitable for microwave application with a low dielectric constant. The magnetic properties of pure SFO NPs are also studied. Ni doping at the Fe site of SFO leads to enhanced ferroelectric polarization and dielectric constant. The band gap decreases or increases by substitution of Ni or In ions on the Fe site, respectively. The results reveal that the tuned band gap of Ni-doped SFO makes it a crucial candidate for optoelectronic and solid oxide fuel cell applications. [ABSTRACT FROM AUTHOR]

Ferroelectric electrocaloric (EC) materials are a pivotal part of sustainable micro-cooling, which complements conventional cooling methods in miniaturized devices. However, the application of EC materials is largely limited by the unsatisfactory room-temperature EC response and narrow operation temperature window. In this work, with careful tuning the composition of BaTiO 3 (BT)-based ceramics through the conventional doping method, enhanced EC properties were achieved in Ba 0.8 Sr 0.2 Zr x (Ti 0.999 Mn 0.001) 1- x O 3 (BSZMT) (x = 0.05, 0.10, 0.15, and 0.20). We especially found that the electrocaloric temperature change (ΔT) of > 0.50 K was achieved in a broaden temperature ranging from 20 °C to 95 °C and a peak ΔT value of 1.08 K was achieved at temperature of 70 °C in our BSZMT with x = 0.15. To ascertain the physical mechanism, we employed hybrid characterization methods including XRD, Raman, and dielectric analysis together with Density Functional Theory (DFT) calculation. Our results clearly show that the doped Zr and Mn at B site of BSZMT effectively modulate the microstructure leading to coexistence of different ferroelectric phases and broken long-range ferroelectric order, which subsequently results in the enhanced EC performance and broad operating temperature window. [ABSTRACT FROM AUTHOR]

In the photocatalytic processes of ferroelectric semiconductor materials, how to induce a depolarized electric field (Edp) by polarization to reduce the electron–hole recombination rate is still a big problem. Here, the ABO3-type K0.5Na0.5NbO3 (KNN) material is modified by Nd and Ni elements at A/B sites to narrow the band gap and maintain the room-temperature ferroelectric behavior. The 0.96KNN–0.04NdNiO3 sample shows the narrowed band gap (∼2.75 eV) and high residual polarization value (∼11.56 μC cm−2). After high-field poling, the hydrogen production rate of the sample in the full spectrum reaches 926.28 μmol g−1 h−1, indicating an increase of approximately 5 times compared to the 170.45 μmol g−1 h−1 of the unpoled sample. The improved performance of photocatalytic hydrogen production mainly results from the reduction of band gap and the formation of Edp after polarization. The change in the position of the top of the valence band after sample polarization reveals that high-field poling can improve charge transport efficiency by energy band bending. [ABSTRACT FROM AUTHOR]

By adjusting the rising time in annealing ferroelectric HfO2-based films, the grain size of the film can be controlled. In this study, we found that increasing the rising time from 10 to 30 s at an annealing temperature of 700 °C in N2 atmosphere resulted in improved ferroelectric switching speed. This is because the larger grain size reduces the internal resistance components, such as the grain bulk resistance and grain boundary resistance, of the HZO film. This in turn lowers the overall equivalent resistance. By minimizing the RC time constants, increasing the grain size plays a key role in improving the polarization switching speed of ferroelectric films. [ABSTRACT FROM AUTHOR]

In the present study, the effect of processing parameters like annealing temperature, excess of lead (Pb) content, and film thickness on the crystallographic orientation, dielectric and ferroelectric properties of PLZT (Pb/La/Zr/Ti: 92/8/52/48) films are investigated. For the investigation, PLZT films were prepared on Pt/Ti/SiO2/Si substrate by chemical solution deposition method and annealed at different temperatures (600, 625, 650, 675, and 700 °C). Diverse growth orientation was observed for different annealing temperatures that gave rise to modified electrical properties in the PLZT films. Comparative studies on processing temperature exhibited improved ferroelectric properties in 650 °C annealed PLZT film, which is attributed to its crystallinity (Full width at half maximum, FWHM101 = 0.49°) and texture coefficient (γ = 0.832). Excess Pb content (3 wt.%) yielded improved ferroelectric properties in PLZT film with a ~ 10% increment in domain switching. The PLZT film with 3 wt.% Pb-excess content showed an ASTM class 5B adhesion on Pt/Ti/SiO2/Si substrate, a nano-hardness value of 7894.43 MPa, and a Young's modulus value of 143.05 GPa. To further study the effect of process control parameters on PLZT film, variation of thicknesses (492, 768, and 1500 nm) was studied for 3 wt.% Pb-excess film. The study showed considerable domain switching (switching current = 58.10 μA at 40 kV/cm), improved dielectric constant (~ 2750), higher polarization (Pmax = 71.4 μC/cm2) at a low electric field 334 kV/cm and low leakage current for 1500 nm thick PLZT film. A total energy storage density of ~ 26 J/cm3 at 1020 kV/cm and tunability of 68.46% at ~ 200 kV/cm was achieved for PLZT film with 3 wt.% excess Pb. [ABSTRACT FROM AUTHOR]