First principles of antiferroelectric energy storage

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First-principles investigations of elastic properties and energetics of antiferroelectric and ferroelectric phases of PbZrO 3 ... {mathrm{PbZrO}}_{3}$ is regarded as the first antiferroelectric and currently is under intense reexamination. ... Antiferroelectrics have been recently sparking interest due to their potential use in energy storage ...

First-principles investigations of elastic properties and energetics …

First-principles investigations of elastic properties and energetics of antiferroelectric and ferroelectric phases of PbZrO 3 ... {mathrm{PbZrO}}_{3}$ is regarded as the first antiferroelectric and currently is under intense reexamination. ... Antiferroelectrics have been recently sparking interest due to their potential use in energy storage ...

Design of Lead-Free Antiferroelectric (1 − x)NaNbO 3 −xSrSnO 3 ...

Our results indicate that this first-principles calculations based approach is of great potential for the design of new antiferroelectric compositions. INTRODUCTION Oxide-based antiferroelectric ...

First-principles effective Hamiltonian simulation of ABO3-type ...

The aim of this review article is to discuss the recent first principles and first-principles-based effective Hamiltonian studies aimed at predicting and understanding energy storage in some ...

First-Principles Study of La2–xYxTi2O7 Solid Solution …

The present study offers great theoretical support for developing energy storage antiferroelectric capacitors on the basis of rare-earth/titanium divalent oxides and solid solution modification.

An automatically curated first-principles database of ...

Identifying ferroelectricity from first principles. Ferroelectrics are characterized by a polarization versus electric-field hysteresis loop. Experimentally, the spontaneous polarization can be ...

First principle understanding of antiferroelectric ordering in La …

The antiferroelectric Pbcm phase of silver niobate (AgNbO 3) has received increasing attention owing to its environmental safety (as it is lead-free), compatibility, and superior energy-storage density compared with its ferroelectric counterparts.We comprehensively investigated the effects of La doping at Ag sites (i.e., Ag 0.88 La 0.12 NbO 3) …

Lead-free antiferroelectric niobates AgNbO3 and …

Antiferroelectric materials are attractive for energy storage applications and are becoming increasingly important for power electronics. Lead-free silver niobate (AgNbO 3) and sodium niobate (NaNbO 3) antiferroelectric ceramics …

Enhancement of energy storage in epitaxial PbZrO3 antiferroelectric ...

We demonstrate an approach to enhance the energy storage density W of antiferroelectric film through simple altering a crystallographic orientation of the substrate. We reveal that the antiferroelectric phase stability of PbZrO3 can be enhanced for the (110) or (111) SrTiO3 substrate orientation, thus suppresses the antiferroelectric-ferroelectric phase …

Design of lead-free antiferroelectric (1 − X)NaNbO

The SrSnO3-modified compositions exhibited well-defined double polarization loops and an eight times higher energy storage density as compared to unmodified NaNbO3. Our results indicate that this first-principles calculations based approach is of great potential for the design of new antiferroelectric compositions.",

Local defect structure design enhanced energy storage …

The recoverable energy storage ... Role of doping and defect quenching in antiferroelectric NaNbO 3 from first principles. Phys. Rev. B, 106 (2022), Article 134101. View in Scopus Google Scholar ... Enhanced energy storage properties and antiferroelectric stability of Mn-doped NaNbO 3-CaHfO 3 lead-free ceramics: ...

Antiferroelectric negative capacitance from a structural phase ...

Antiferroelectric materials are promising for diverse applications ranging from energy harvesting 1 and solid state cooling devices 2 over electromechanical transducers 3 to energy storage ...

Role of doping and defect quenching in antiferroelectric NaNbO3 …

Semantic Scholar extracted view of "Role of doping and defect quenching in antiferroelectric NaNbO3 from first principles" by Lorenzo Villa et al. ..., title={Role of doping and defect quenching in antiferroelectric NaNbO3 from first principles}, author={Lorenzo Villa and Karsten Albe}, journal={Physical Review B}, year={2022}, url={https ...

Ferroelectric/paraelectric superlattices for energy storage

Aramberri et al., Sci. Adv. 8, eabn4880 (2022) 3 August 2022 SCIENCE ADANCES | RESEARCH ARTICLE 3 of 7 To this end, we run high-throughput calculations of electric field cycles up to 3.5 MV cm−1, with varying PbTiO 3 and SrTiO 3 thick- nesses (between 2 and 12 and between 2 and 20 perovskite unit cells,

Antiferroelectricity of NaNbO3: Single‐crystal experimental study …

Antiferroelectric materials as one of the front candidates for high energy storage capacitors should in principle combine a small hysteresis width, high breakdown strength, large phase switching ...

Mechanism of enhanced energy storage density in AgNbO3 …

The mechanisms underpinning high energy storage density in lead-free Ag 1–3x Nd x Ta y Nb 1-y O 3 antiferroelectric (AFE) ceramics have been investigated. Rietveld refinements of in-situ synchrotron X-ray data reveal that the structure remains quadrupled and orthorhombic under electric field (E) but adopts a non-centrosymmetric space group, Pmc2 1, …

The origin of antiferroelectricity in PbZrO 3

Antiferroelectrics themselves are useful in large digital displacement transducers and energy-storage capacitors. ... Although antiferroelectric lead zirconate is a principal component in the most ...

[PDF] First-principles study of the multimode antiferroelectric ...

We have studied ab initio the phase transition in ${mathrm{PbZrO}}_{3}$, a perovskite oxide usually presented as the prototypic antiferroelectric material. Our work reveals the crucial role that antiferrodistortive modes---involving concerted rotations of the oxygen octahedra in the structure---play in the transformation, as they select the observed …

Perspective on antiferroelectrics for energy storage and …

First-principle-based calculations of full phonon dispersion, including but not limited to perovskites and their derivatives, can be very helpful in identifying phonon modes and AFE structures. ... We expect that the realization of efficient and eco-friendly antiferroelectric energy storage and conversion devices will take place in the near future.

Perspective on antiferroelectrics for energy storage and …

First-principle-based calculations of full phonon dispersion, including but not limited to perovskites and their derivatives, can be very helpful in identifying phonon modes …

Role of doping and defect quenching in antiferroelectric NaNbO 3 …

The 0.98NaNbO3-0.02CaSnO3 film showed antiferroelectric double P-E response even at a high temperature of 180 C and had energy storage property of recoverable energy storage density (W r) of 1.7 J ...

Explicating the irreversible electric-field-assisted ferroelectric ...

AgNbO3-based antiferroelectric ceramics have been actively studied for energy storage application, where numerous compositional modifications were implemented to improve their energy storage ...

Designing lead-free antiferroelectrics for energy storage

Here we report our first-principles-based theoretical predictions that Bi 1-x R x FeO 3 systems (R being a lanthanide, Nd in this work) can potentially allow high energy …

First-Principles Study of La2–xYxTi2O7 Solid Solution …

As a paradigm of engineering antiferroelectric(AFE)-ferroelectric(FE) transition on rare-Earth/titanium complex oxides by solid solution to develop advanced dielectric energy storage materials with high energy …

Design of Lead-Free Antiferroelectric (1 x)NaNbO3

Design of Lead-Free Antiferroelectric (1 − x)NaNbO3−xSrSnO3 Compositions Guided by First-Principles Calculations Mao-Hua Zhang, Niloofar Hadaeghi, Sonja Egert, Hui Ding, Hongbin Zhang, Pedro B ...

High energy storage density in NaNbO3 antiferroelectrics with …

Among numerous dielectric materials for energy storage application, the antiferroelectric (AFE) materials exhibit exceptional benefits compared to other dielectric …

Progress on Emerging Ferroelectric Materials for …

1 Introduction. It is well known that the study of ferroelectric (FE) materials starts from Rochelle salt, [KNaC 4 H 4 O 6] 3 ⋅4H 2 O (potassium sodium tartrate tetrahydrate), [] which is the first compound discovered by …

Electrical Energy Storage From First Principles

Electrical Energy Storage From First Principles. March 2022; Frontiers in Electronic Materials 2; ... Bi 1− x R x FeO 3 antiferroelectric solid solutions (where R is a rare-earth ion); Ba(Zr,Ti ...

NaNbO3-based antiferroelectric multilayer ceramic capacitors for energy ...

In comparison, AN has energy storage density in the range of 1.6 J/cm 3 at electric field of 14 kV/mm [54] and with compositional modifications AN-based materials can exhibit energy storage density even close to 6.5 J/cm 3 at 37 kV/mm [55]. However, all reports on the AN-based energy storage materials were made on bulk ceramics.

Lead-free antiferroelectric AgNbO3: Phase transitions and …

From the energy and structural perspectives, the antiferroelectric phase and its corresponding ferroelectric phase are competing forms that distort from the same high-symmetry parent phase. 2 They are close in energy and can overcome the low potential barrier in the form of first-order phase transition under an external electric field. 3 The ...

Intrinsic Atomic-Scale Antiferroelectric VOF 3 Nanowire

Enhanced energy storage performance, with recoverable energy density of 4.2 J cm(-3) and high thermal stability of the energy storage density (with minimal variation of ≤±5%) over 20-120 °C ...

Review on energy storage in lead-free ferroelectric films

Energy Storage is a new journal for innovative energy storage research, covering ranging storage methods and their integration with conventional & renewable systems. Abstract Rapidly developing electronics industry is striving for higher energy-storage capability dielectric capacitors for pulsed power electronic devices.

Ferroelectric properties of BaTiO3-BiScO3 weakly coupled relaxor energy ...

In summary, the lattice parameters, atomic displacement, band gap, orbital hybridization and polarization properties of BT-BS weakly coupled energy-storage ceramics were investigated using first-principles calculations. The cell volumes were found to expand with the increasing amount of BS. An indirect band-gap structure was discovered for the ...

Energy storage and dielectric properties in PbZrO3/PbZrTiO3 ...

It should be noted that other approaches based on first-principles, such as density functional theory (DFT), which provide atomistic-level detail based on quantum mechanical principles, could also be used to study ferroelectric as well as other materials (see, e.g., Refs. ... Ultrahigh energy‐storage density in antiferroelectric ceramics with ...

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