First principles calculations of electronic and optical properties of Zr-doped La<sub>2</sub>O<sub>3</sub>
Bibliographic record
Abstract
Based on the density functional pseudopotential method, the structural properties, the band structure, the density of states, and the optical properties of pure and Zr-doped La 2 O 3 were calculated. The calculation results indicate that the defect of La (Zr) exists steadily with a certain solubility. Zr substitution of the La sites induces effective reduction of the band gap of La 2 O 3 , the band gap being continuously reduced when increasing Zr doping level. The Fermi energy level shifts to the conduction band and exhibits metal-like characteristic after the Zr atom is introduced. The calculated optical properties indicate that red shifts are revealed in both the imaginary part of the dielectric function and the absorption spectra corresponding to the change of band gaps. Moreover, additional absorption is observed in the visible region, which implies that Zr-doped La 2 O 3 might be a potential candidate for photoelectrical application. The calculation results are consistent with experimental results that have been reported.
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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 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| 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".