Turning ABO<sub>3</sub> Antiferroelectrics into Ferroelectrics: Design Rules for Practical Rotation‐Driven Ferroelectricity in Double Perovskites and A<sub>3</sub>B<sub>2</sub>O<sub>7</sub> Ruddlesden‐Popper Compounds
Bibliographic record
Abstract
Abstract Ferroic transition metal oxides, which exhibit spontaneous elastic, electrical, magnetic, or toroidal order, exhibit functional properties that find use in ultrastable solid‐state memories, sensors, and medical imaging technologies. To realize multifunctional behavior, where one order parameter can be coupled to the conjugate field of another order parameter, however, requires a common microscopic origin for the long‐range order. Here, a complete theory is formulated for a novel form of ferroelectricity, whereby a spontaneous and switchable polarization emerges from the destruction of an antiferroelectric state due to octahedral rotations and ordered cation sublattices. A materials design framework is then constructed based on crystal‐chemistry descriptors rooted in group theory, which enables the facile design of artificial oxides with large electric polarizations, P , simultaneous with small energetic switching barriers between + P and ‐ P . The theory is validated with first principles density functional calculations on more than 16 perovskite‐structured oxides, illustrating it could be operative in any materials classes exhibiting two‐ or three‐dimensional corner‐connected octahedral frameworks. The principles governing materials selection of the “layered” systems are shown to originate in the lattice dynamics of the A cation displacements stabilized by the pervasive BO 6 rotations of single phase ABO 3 materials, whereby the latter distortions govern the optical band gaps, magnetic order, and critical transition temperatures. This approach provides the elusive route to the practical control of octahedral rotations, and hence, a wide range of functional properties, with an applied electric field.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".