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 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 | 0.004 |
| Meta-epidemiology (broad) | 0.002 | 0.002 |
| Bibliometrics | 0.001 | 0.002 |
| Science and technology studies | 0.002 | 0.002 |
| Scholarly communication | 0.003 | 0.002 |
| Open science | 0.003 | 0.003 |
| Research integrity | 0.003 | 0.002 |
| Insufficient payload (model declined to judge) | 0.011 | 0.004 |
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; both teacher heads agree on what is shown here.
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".