First-principles study of structural, dynamical, elastic, electronic, optical, and thermodynamic properties of Na<sub>2</sub>ZnSnS<sub>4</sub> compound
Bibliographic record
Abstract
The structural, dynamical, elastic, electronic, optical, and thermodynamic properties for the Na 2 ZnSnS 4 compound is reported using the density functional theory in the framework of the full-potential linearized augmented plane wave method within the Wu and Cohen generalized gradient and Tran–Blaha modified Becke–Johnson approaches. Calculations shows that Na 2 ZnSnS 4 is more stable in the kesterite phase. Phonon studies indicate that this compound is dynamically stable. The elastic constants are calculated and used to confirm the mechanical stability. Moreover, our compound is thermodynamically stable and the conditions of Sn-rich/Na-poor are necessary to form a single-phase Na 2 ZnSnS 4 crystal. The shear modulus, Young’s modulus, Poisson’s ratio, anisotropy factor, Lamé’s constant, and Pugh indicator have also been calculated. The electronic properties shows that Na 2 ZnSnS 4 has a direct gap (Γ–Γ) of 3.18 eV. The optical properties suggests that Na 2 ZnSnS 4 is a good candidate for nonlinear optical applications. The thermodynamic properties such as Debye temperature, thermal expansion coefficient, heat capacities, and entropy are also estimated under temperature and pressure effects.
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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 | 0.000 | 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 | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, 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".