Modélisation moléculaire et calcul des fréquences de vibration du sous-réseau perovskite dans CH<sub>3</sub>NH<sub>3</sub>PbCl<sub>3</sub>
Bibliographic record
Abstract
The perovskite CH3NH3PbCl3 presents two low-temperature phase transitions [Formula: see text] The various phases are characterized by Raman scattering. We restrict ourselves to the low-frequency domain (10250 cm1), which includes the lattice vibrations, these being more sensitive to the symmetry variations and to the structural phase transitions. Studying the crystal dynamics and the spectral evolution requires a detailed assigment of the Raman spectrum. Consequently, we bring in a molecular model and carry out a theoretical calculation of the vibration frequencies of the perovskite sublattice PbCl3 using the semiempirical self-consistent field method. The model considers the interaction of a PbCl6 octahedron with its six octahedron neighbors. The vibrating cell is thus a 43-atom molecule. The calculated vibration frequencies agree well with the frequencies that have been assigned by a comparaison with the homologous compound CsPbCl3[Journal translation]
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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 | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 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".