Charge gap and charge redistribution among copper and oxygen orbitals in the normal state of the Emery model
Bibliographic record
Abstract
Unraveling the behavior of the electrons in the copper-oxygen planes of cuprate superconductors remains a challenge. Here we examine the electronic charge redistribution among planar copper and oxygen orbitals and the charge gap using the Emery model in the normal state, solved with cellular dynamical mean-field theory at finite temperature. We quantify the charge redistribution as a function of the onsite Coulomb repulsion on the copper orbitals, the bare copper-oxygen energy difference, and the hole or electron doping. We find that the position relative to the metal to insulator boundary of the Zaanen-Sawatzky-Allen diagram determines the charge redistribution among copper and oxygen orbitals. For a fixed bare Cu-O energy difference, an increase in the Cu electron repulsion leads to a transfer of the electronic charge from Cu to O orbitals. For a fixed charge gap size of the undoped state, as the system evolves from a charge-transfer to a Mott-Hubbard regime, the electronic charge is transferred from Cu to O orbitals. Our findings posit the Coulomb repulsion and the bare charge-transfer energy as key drivers of the microscopic process of charge redistribution in the CuO 2 plane. They quantify the anticorrelation between the charge gap size and oxygen hole content. They show that for fixed band-structure parameters, the charge gap and the charge redistribution between Cu and O orbitals provide a way to understand observed trends in cuprates.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 0.002 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| 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".