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
Why this work is in the frame
A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.
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.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.003 | 0.002 |
| Meta-epidemiology (narrow) | 0.002 | 0.002 |
| Meta-epidemiology (broad) | 0.002 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.002 | 0.001 |
| Scholarly communication | 0.002 | 0.003 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 0.001 |
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 it