<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Sr</mml:mi><mml:mi mathvariant="normal">Ti</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:mn>001</mml:mn><mml:mo>)</mml:mo></mml:mrow><mml:mrow><mml:mo>(</mml:mo><mml:mn>2</mml:mn><mml:mo>×</mml:mo><mml:mn>1</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:mrow></mml:math>reconstructions: First-principles calculations of surface energy and atomic structure compared with scanning tunneling microscopy images
Bibliographic record
Abstract
$(1\ifmmode\times\else\texttimes\fi{}1)$ and $(2\ifmmode\times\else\texttimes\fi{}1)$ reconstructions of the (001) $\mathrm{Sr}\mathrm{Ti}{\mathrm{O}}_{3}$ surface were studied using the first-principles full-potential linear muffin-tin orbital method. Surface energies were calculated as a function of $\mathrm{Ti}{\mathrm{O}}_{2}$ chemical potential, oxygen partial pressure ${p}_{{\mathrm{O}}_{}2}$and temperature. The $(1\ifmmode\times\else\texttimes\fi{}1)$ unreconstructed surfaces were found to be energetically stable for many of the conditions considered. Under conditions of very low oxygen partial pressure the $(2\ifmmode\times\else\texttimes\fi{}1)$ ${\mathrm{Ti}}_{2}{\mathrm{O}}_{3}$ reconstruction [Martin R. Castell, Surf. Sci. 505, 1 (2002)] is stable. The question as to why STM images of the $(1\ifmmode\times\else\texttimes\fi{}1)$ surfaces have not been obtained was addressed by calculating charge densities for each surface. These suggest that the $(2\ifmmode\times\else\texttimes\fi{}1)$ reconstructions would be easier to image than the $(1\ifmmode\times\else\texttimes\fi{}1)$ surfaces. The possibility that the presence of oxygen vacancies would destabilise the $(1\ifmmode\times\else\texttimes\fi{}1)$ surfaces was also investigated. If the $(1\ifmmode\times\else\texttimes\fi{}1)$ surfaces are unstable then there exists the further possibility that the $(2\ifmmode\times\else\texttimes\fi{}1)$ DL-$\mathrm{Ti}{\mathrm{O}}_{2}$ reconstruction [Natasha Erdman et al. Nature (London) 419, 55 (2002)] is stable in a $\mathrm{Ti}{\mathrm{O}}_{2}$-rich environment and for ${p}_{{\mathrm{O}}_{2}}>{10}^{\ensuremath{-}18}$ atm.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.002 |
| Meta-epidemiology (narrow) | 0.002 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.002 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.004 | 0.003 |
| Open science | 0.004 | 0.002 |
| Research integrity | 0.002 | 0.003 |
| Insufficient payload (model declined to judge) | 0.581 | 0.387 |
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 source (direct Gemma or distilled Codex), 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".