First principles studies on structural, elastic, acoustic, and optoelectronic properties of hexagonal calcium oxide (CaO)
Bibliographic record
Abstract
Motivated by the comprehensive research on the optoelectronic properties of hexagonal phases of metal oxides, this study focused only on nanomaterials that resemble with hexagonal structure but are not carbon-based. The researchers investigated various features and phenomena related to these materials. This study concentrated on the study of the structural, elastic, acoustic, and optoelectronic properties of hexagonal calcium oxide (CaO). We have used the comparative approach of exchange-correlation functionals by employing GGA (PBE, RPBE, PW91, WC, and PBESOL) and LDA (CA-PZ to study the desired properties. The highest band gap 3.49 eV is attained with GGA–PBESOL at an optimized 500 eV cut-off energy. Research into the elastic constants, (bulk, shear and Young's) modulus, (Poisson and Pugh) ratio, and elastic anisotropy revealed that CaO is a ductile, elastically anisotropic, and mechanically stable material. The results obtained of the dielectric properties confirm the charge-storing capacity of CaO. The findings of this study will provide insights into the fundamental properties of CaO, which can be useful for applications of CaO in sensors, catalysis, and energy storage devices.
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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) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| 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".