Predicting the band gap of ternary oxides containing 3<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msup><mml:mi>d</mml:mi><mml:mn>10</mml:mn></mml:msup></mml:math>and 3<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msup><mml:mi>d</mml:mi><mml:mn>0</mml:mn></mml:msup></mml:math>metals
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Bibliographic record
Abstract
We present soft x-ray spectroscopy measurements and electronic structure calculations of ZnTiO${}_{3}$, a ternary oxide that is related to wurtzite ZnO and rutile TiO${}_{2}$. The electronic structure of ZnTiO${}_{3}$ was calculated using a variety of exchange-correlation functionals, and we compare the predicted band gaps of this material obtained from each functional with estimates from our experimental data and optical gaps quoted from the literature. We find that the main hybridizations in the electronic structure of ZnTiO${}_{3}$ can be predicted from the electronic structures of the two binary oxides. We further find that ZnTiO${}_{3}$ has weaker O 2p-Zn 3d repulsion than in ZnO, resulting in a relatively lower valence band maximum and consequently a larger band gap. Although we find a significant core hole shift in the measured O $K$ XAS of ZnTiO${}_{3}$, we provide a simple empirical scheme for estimating the band gap that may prove to be applicable for any $d$${}^{10}$-$d$${}^{0}$ ternary oxide, and could be useful in finding a ternary oxide with a band gap tailored to a specific energy.
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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 | 0.004 | 0.005 |
| Meta-epidemiology (narrow) | 0.002 | 0.003 |
| Meta-epidemiology (broad) | 0.002 | 0.004 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.003 | 0.004 |
| Scholarly communication | 0.002 | 0.004 |
| Open science | 0.004 | 0.004 |
| Research integrity | 0.002 | 0.003 |
| Insufficient payload (model declined to judge) | 0.004 | 0.003 |
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