Large electric-potential bias in an EDO-TTF tetramer as a major mechanism of charge ordering observed in its<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">P</mml:mi><mml:msub><mml:mi mathvariant="normal">F</mml:mi><mml:mn>6</mml:mn></mml:msub></mml:mrow></mml:math>salt: A density functional theory study
Bibliographic record
Abstract
Based on density functional theory, we investigate the electronic structures of an organic molecular solid, ${(\mathrm{EDO}\text{\ensuremath{-}}\mathrm{TTF})}_{2}\mathrm{P}{\mathrm{F}}_{6}$ $(\mathrm{EDO}\text{\ensuremath{-}}\mathrm{TTF}=\text{ethylendioxy}\text{\ensuremath{-}}\text{tetrathiafulvalene})$, which is known to have a so-called charge-ordered state below a critical temperature. While it has been thought that the origins of the charge ordering are molecular deformations, we find that an electric potential bias within a tetramer of EDO-TTF molecules is close to $1\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$, originating from long-range Coulombic interactions with surrounding molecules, and that it is essential in reproducing the actual degree of charge ordering. We also calculate optical conductivity spectra and find a good consistency with experimental results.
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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 | 0.004 | 0.002 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.002 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.002 |
| Research integrity | 0.001 | 0.002 |
| Insufficient payload (model declined to judge) | 0.123 | 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 itClassification
machine, unvalidatedMachine predicted; both teacher heads agree on what is shown here.
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".