Investigation on the predictive power of tolerance factor <i>τ</i> for A-site double perovskite oxides

Karttunen, Antti J.

doi:10.1039/d3dt01990j

Cited by 14 publications

(1 citation statement)

References 47 publications

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“…For example, most of the 3d–5d compounds have τ∼1 values compared to the 3d–3d/3d–4d systems. Additional definitions of the τ and octahedral factor are available in the literature, , which may have some influence on the account of chemical diversity of the compositional space. However, our predictions for the switching barrier and polarization components remain valid.…”

Section: Results and Discussionmentioning

confidence: 99%

Predictive Design of Hybrid Improper Ferroelectric Double Perovskite Oxides

Gayathri,

Ghosh,

Ghosh

2023

Chem. Mater.

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The computational design of suitable multiferroic double perovskite oxides requires finding materials that exhibit sizable polarization, magnetization, and coupling between them. Oxides with the chemical formula of AA′BB′O 6 with building blocks of ABO 3 single perovskite oxides in centrosymmetric Pnma symmetry are strong candidates that have been reported to satisfy such criteria. The system lowers to noncentrosymmetric, polar P2 1 symmetry if A/A′ layered and B/B′ rocksalt cation orderings are imposed. A detailed compositional search over a variety of chemical spaces followed by evaluating their polarization may lead to the identification of more of these compounds with ferroelectric ordering. The standard density functional theory practices to estimate polarization within the Berry phase formalism require the systems to be perfectly insulating. The number of compounds that can be evaluated using this method is therefore limited. In this work, we introduce a predictive learning strategy based on importance sampling to build a series of machine learning models using results from first-principles simulations to predict polarization and the corresponding switching barrier. The geometry-driven features related to charge states and cationic radii play key roles in predicting the switching barrier with complementary contributions from the key structural mode-based order parameters. These modes become important to draw reasonable predictions of polarization components from machine learning models. Our predictive models identify candidates with high polarizations and low switching barriers from a pool of double perovskite oxides, suitable for future investigation for their potential applications in spintronic devices.

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Section: Results and Discussionmentioning

confidence: 99%

Predictive Design of Hybrid Improper Ferroelectric Double Perovskite Oxides

Gayathri,

Ghosh,

Ghosh

2023

Chem. Mater.

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The Perfect Imperfections of Perovskite Oxide Catalysts in the Aspect of Defect Equilibria

Christy,

Choi,

Kwon

et al. 2024

Small Science

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ABX3 (X = O) perovskite oxides are an uprising class of alternative electrocatalysts in eminent technologies like electrocatalysis, photocatalysis, thermocatalysis, and energy storage. The perquisites of perovskite oxide catalysts encompass ordered atomic structure, structural/compositional extensibility, flexible electronic structure, lucrativeness, and so on. The ingenuity to precisely control and tune the inherent properties by reconstructing their crystal structure is particularly advantageous in electrocatalysis reactions like oxygen reduction and evolution reactions (ORR and OER). Incorporating multidimensional imperfections in the presumably perfect crystal structure of the perovskite catalysts is garnering booming attention among researchers. This concept can expertly influence the electronic structure and boost the reaction kinetics during electrocatalysis. Defects or imperfections are achieved by substituting A‐ and/or B‐sites with heteroatoms or by oxygen vacancies. Defect engineering points to a promising new direction in the development of perovskite oxide catalysts. This work surveys the recent progress in defect engineering and how it plays a vital role in their design, and application in electrocatalysis, mainly ORR/OER. The architecture, dimensionality, and the types of perovskite oxides based on their cations, crystal structures, and stoichiometries are surveyed for a comprehensive understanding. This review aims to provide an extensive outlook on oxide perovskite catalysts concerning structural defects.

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Advancements in Perovskite‐Based Cathode Materials for Solid Oxide Fuel Cells: A Comprehensive Review

Samreen,

Ali,

Huzaifa

et al. 2023

The Chemical Record

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The high‐temperature solid oxide fuel cells (SOFCs) are the most efficient and green conversion technology for electricity generation from hydrogen‐based fuel as compared to conventional thermal power plants. Many efforts have been made to reduce the high operating temperature (>800 °C) to intermediate/low operating temperature (400 °C<T<800 °C) in SOFCs in order to extend their life span, thermal compatibility, cost‐effectiveness, and ease of fabrication. However, the major challenges in developing cathode materials for low/intermediate temperature SOFCs include structural stability, catalytic activity for oxygen adsorption and reduction, and tolerance against contaminants such as chromium, boron, and sulfur. This research aims to provide an updated review of the perovskite‐based state‐of‐the‐art cathode materials LaSrMnO3 (LSM) and LaSrCOFeO3 (LSCF), as well as the recent trending Ruddlesden‐Popper phase (RP) and double perovskite‐structured materials SOFCs technology. Our review highlights various strategies such as surface modification, codoping, infiltration/impregnation, and composites with fluorite phases to address the challenges related to LSM/LSCF‐based electrode materials and improve their electrocatalytic activity. Moreover, this study also offers insight into the electrochemical performance of the double perovskite oxides and Ruddlesden‐Popper phase materials as cathodes for SOFCs.

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Investigation on the predictive power of tolerance factor τ for A-site double perovskite oxides

Abstract: We have used a recently introduced new tolerance factor $\tau$ to create a stability map of all possible A-site double perovskite titanates AA'Ti2O6 and niobates AA'Nb2O6. The predictive power of...

Cited by 14 publications

References 47 publications

Predictive Design of Hybrid Improper Ferroelectric Double Perovskite Oxides

Predictive Design of Hybrid Improper Ferroelectric Double Perovskite Oxides

The Perfect Imperfections of Perovskite Oxide Catalysts in the Aspect of Defect Equilibria

Advancements in Perovskite‐Based Cathode Materials for Solid Oxide Fuel Cells: A Comprehensive Review

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