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>
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
The perovskite CH 3 NH 3 PbCl 3 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 cm 1 ), 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 PbCl 3 using the semiempirical self-consistent field method. The model considers the interaction of a PbCl 6 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 CsPbCl 3 [Journal translation]
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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 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 it