Optical and electronic properties of RuO<sub>2</sub> from first principles
Bibliographic record
Abstract
The systematic trends of electronic structure and optical properties of RuO 2 consisting of its four phases have been studied by using norm-conserving pseudopotential within the generalized gradient approximation for the exchange–correlation potential. The total density of states (DOS) and energy band structure investigations revealed that the fluorite phase possesses the broadest conduction bandwidth (0–30 eV) and the pyrite phase possesses the narrowest conduction bandwidth (0–5 eV). Study on partial DOS we found that O 2p electrons of the fluorite phase present a significant shift towards the Fermi level and Ru s and p electrons of the rutile phase contribute little to the orbital energy level formation. For the first time, we found that the norm-conserving pseudopotential failed to obtain the normal DOS and energy band distributions for a rutile Ru atom below about –40 eV, whereas such missing electronic distributions could be obtained successfully using an ultrasoft pseudo potential. Investigations on the optical properties further found that the rutile and CaCl 2 -type phases behave more similarly and the fluorite phase shows the most sensitive response in the whole radiation reaction region. The electron energy loss function revealed that the pyrite phase corresponds to the least relative intensity.
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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".