Correlated dynamic disorder, octahedral tilts, and acoustic phonon softening in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>CsSnBr</mml:mi> <mml:mn>3</mml:mn> </mml:msub> </mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>CsPbBr</mml:mi> <mml:mn>3</mml:mn> </mml:msub> </mml:math>
Bibliographic record
Abstract
This work reports a systematic comparative study of structural fluctuations and atomic dynamics in CsSnBr${}_{3}$ and CsPbBr${}_{3}$. The study combines inelastic neutron scattering on single crystals as a function of temperature with extensive atomistic simulations based on first-principles methods and machine-learned interatomic potentials. The results reveal the existence of two-dimensional nanodomains of correlated tilts of Br octahedra in CsSnBr${}_{3}$, akin to monolayers of the tetragonal phase, similar to those previously reported in CsPbBr${}_{3}$. The correlated disorder results in diffuse rods in reciprocal space, particularly prominent in the cubic phase. The correlations are dynamic with a characteristic lifetime of a few picoseconds, and result from an overdamped phonon branch along the edge of the Brillouin zone. The Sn${}^{2+}$ or Pb${}^{2+}$ ions do not exhibit displacements from the center of the Br octahedron beyond those expected from phonon oscillations.
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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 | 0.000 | 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".