Ab initio study of structural, opto-electronic, elastic, and thermal properties of KZnF<sub>3</sub>
Bibliographic record
Abstract
In the present study, a theoretical model of potassium-based zinc perovskite (KZnF3) is investigated via structural, electronic, elastic, mechanical, optical, and thermal properties. In addition, lattice dynamics and effect of pressure variation on structural and electronic properties have also been observed. All said calculations are done within the framework of density functional theory (DFT). To authenticate our work we use several exchange correlation functionals. The calculated structural parameters, including cohesive energy, are in accordance with previous experimental and available theoretical studies. The decrease in lattice constant as well as bond lengths is noted with increase in pressure from 0 to 50 GPa. Electronic properties reveal that this material possess an indirect (R–Γ) bandgap while increase in pressure reveals widening of the bandgap. The elastic and mechanical properties show that (KZnF3) is mechanically stable in the cubic phase with predominantly ionic character. The evaluated optical responses of the KZnF3 compound are studied in terms of imaginary and the real parts of the dielectric function ε(ω), refractive index n(ω), reflectivity R(ω), and absorption coefficient α(ω). All of the optical parameters are in good accordance with electronic aspects. Finally, several thermal parameters are calculated, such as unit cell volume, entropy, and heat capacity (Cv) using the quasi-harmonic Debye model.
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.
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) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| 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".