Direct-space analysis of the electronic structure of the YBa<sub>2</sub>Cu<sub>3</sub>O<sub>6</sub> and YBa<sub>2</sub>Cu<sub>3</sub>O<sub>7</sub> crystals
Bibliographic record
Abstract
The electronic structure of the YBa2Cu3O6 and YBa2Cu3O7 crystals is investigated by means of fully periodic-restricted HartreeFock LCAO (linear combination of atomic orbitals) pseudopotential calculations. To give a detailed description of the bonding and atomic properties of the materials studied we selected the quantum theory of atoms in molecules approach, and complementary information is obtained from the analysis of the electron localization function in specific cell regions. The main features of the YBa2Cu3O6 and YBa2Cu3O7 crystals' electron densities are detailed and compared with available experimental data. Since the superconducting transition requires oxidation of the YBa2Cu3O6 crystal, we focused on the electronic rearrangements related to the inclusion of oxygen. CuO planes, probably responsible for the superconducting transition, exhibit peculiar electronic properties.Key words: superconducting cuprates, electron density, ab initio calculations.
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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 | 0.000 | 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 | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.003 | 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 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".