An electronic origin of charge order in infinite-layer nickelates
Bibliographic record
Abstract
Abstract A charge order (CO) with a wavevector $${{{{{{{\bf{q}}}}}}}}\simeq \left(\frac{1}{3},\, 0,\, 0\right)$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mi>q</mml:mi> <mml:mo>≃</mml:mo> <mml:mfenced> <mml:mrow> <mml:mfrac> <mml:mrow> <mml:mn>1</mml:mn> </mml:mrow> <mml:mrow> <mml:mn>3</mml:mn> </mml:mrow> </mml:mfrac> <mml:mo>,</mml:mo> <mml:mspace/> <mml:mn>0</mml:mn> <mml:mo>,</mml:mo> <mml:mspace/> <mml:mn>0</mml:mn> </mml:mrow> </mml:mfenced> </mml:math> is observed in infinite-layer nickelates. Here we use first-principles calculations to demonstrate a charge-transfer-driven CO mechanism in infinite-layer nickelates, which leads to a characteristic Ni 1+ -Ni 2+ -Ni 1+ stripe state. For every three Ni atoms, due to the presence of near-Fermi-level conduction bands, Hubbard interaction on Ni- d orbitals transfers electrons on one Ni atom to conduction bands and leaves electrons on the other two Ni atoms to become more localized. We further derive a low-energy effective model to elucidate that the CO state arises from a delicate competition between Hubbard interaction on Ni- d orbitals and charge transfer energy between Ni- d orbitals and conduction bands. With physically reasonable parameters, $${{{{{{{\bf{q}}}}}}}}=\left(\frac{1}{3},\, 0,\, 0\right)$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mi>q</mml:mi> <mml:mo>=</mml:mo> <mml:mfenced> <mml:mrow> <mml:mfrac> <mml:mrow> <mml:mn>1</mml:mn> </mml:mrow> <mml:mrow> <mml:mn>3</mml:mn> </mml:mrow> </mml:mfrac> <mml:mo>,</mml:mo> <mml:mspace/> <mml:mn>0</mml:mn> <mml:mo>,</mml:mo> <mml:mspace/> <mml:mn>0</mml:mn> </mml:mrow> </mml:mfenced> </mml:math> CO state is more stable than uniform paramagnetic state and usual checkerboard antiferromagnetic state. Our work highlights the multi-band nature of infinite-layer nickelates, which leads to some distinctive correlated properties that are not found in cuprates.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.003 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.003 | 0.001 |
| Research integrity | 0.001 | 0.002 |
| Insufficient payload (model declined to judge) | 0.001 | 0.001 |
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".