Application of the GGA-1/2 excited-state correction method to p-electron defective states: the special case of nitrogen-doped TiO<sub>2</sub>
Bibliographic record
Abstract
One of the issues in applying the generalized gradient approximation–1/2 (GGA-1/2) quasiparticle approximation to correct the excited-state properties in defective semiconductors is determining the cutoff to the self-energy function at the point defect. Pure and large supercells of N-doped rutile TiO 2 were studied using this method to correct excited states and find the correct position of the defect states. A relation between the Bader charge at the defect and the self-energy cutoff parameter of the GGA-1/2 method is shown, with the cutoff value in its p-orbital, which optimizes the position of the defect levels. It was found that, upon nitrogen substitution and associated oxygen vacancy formation, an impurity level at 0.40–0.52 eV above the valence band maximum appears. The same result was obtained upon nitrogen substitution and associated background charge. Finally, the method was also applied to other p-orbital defect systems like Si:X (X = N, P, B) to validate the method.
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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 | 0.001 | 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".