Improved description of perovskite oxide crystal structure and electronic properties using self-consistent Hubbard <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math> corrections from ACBN0
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Bibliographic record
Abstract
The wide variety of complex physical behavior exhibited in transition metal oxides, particularly the perovskites $AB{\mathrm{O}}_{3}$, makes them a material family of interest in many research areas, but the drastically different electronic structures possible in these oxides raises challenges in describing them accurately within density functional theory (DFT) and related methods. Here, we evaluate the ability of the ACBN0, a recently developed first-principles approach to computing the Hubbard $U$ correction self-consistently, to describe the structural and electronic properties of the first-row transition metal perovskites with $\left(B=\mathrm{V}\ensuremath{-}\mathrm{Ni}\right)$. ACBN0 performs competitively with hybrid functional approaches such as the Heyd-Scuseria-Ernzerhof functional even when they are optimized empirically, at a fraction of the computational cost. ACBN0 also describes both the structure and band gap of the oxides more accurately than a conventional Hubbard $U$ correction performed by using $U$ values taken from the literature.
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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) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
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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 it