Electronic structure of the bond disproportionated bismuthate <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Ag</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>BiO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>
Why this work is in the frame
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Bibliographic record
Abstract
We present a comprehensive study on the silver bismuthate ${\mathrm{Ag}}_{2}{\mathrm{BiO}}_{3}$, synthesized under high-pressure, high-temperature conditions, which has been the subject of recent theoretical work on topologically complex electronic states. We present x-ray photoelectron spectroscopy results showing two different bismuth states and x-ray absorption spectroscopy results on the oxygen $K$ edge showing holes in the oxygen bands. These results support a bond disproportionated state with holes on the oxygen atoms for ${\mathrm{Ag}}_{2}{\mathrm{BiO}}_{3}$. We estimate a band gap of $\ensuremath{\sim}1.25$ eV for ${\mathrm{Ag}}_{2}{\mathrm{BiO}}_{3}$ from optical conductivity measurements, which matches the band gap in density functional calculations of the electronic band structure in the nonsymmorphic space group $Pnn2$, which supports two inequivalent Bi sites. In our band structure calculations the disproportionated ${\mathrm{Ag}}_{2}{\mathrm{BiO}}_{3}$ is expected to host Weyl nodal chains, one of which is located $\ensuremath{\sim}0.5$ eV below the Fermi level. Furthermore, we highlight similarities between ${\mathrm{Ag}}_{2}{\mathrm{BiO}}_{3}$ and the well-known disproportionated bismuthate ${\mathrm{BaBiO}}_{3}$, including breathing phonon modes with similar energy. In both compounds, hybridization of Bi $6s$ and O $2p$ atomic orbitals is important in shaping the band structure, but in contrast to the Ba $5p$ bands in ${\mathrm{BaBiO}}_{3}$, the Ag $4d$ bands in ${\mathrm{Ag}}_{2}{\mathrm{BiO}}_{3}$ extend up to the Fermi level.
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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 | 0.003 | 0.003 |
| Meta-epidemiology (narrow) | 0.001 | 0.002 |
| Meta-epidemiology (broad) | 0.001 | 0.003 |
| Bibliometrics | 0.000 | 0.002 |
| Science and technology studies | 0.002 | 0.003 |
| Scholarly communication | 0.002 | 0.002 |
| Open science | 0.004 | 0.003 |
| Research integrity | 0.002 | 0.002 |
| Insufficient payload (model declined to judge) | 0.498 | 0.002 |
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 it