Structural phase transition and related electronic properties in quasi-one-dimensional (NbSe<sub>4</sub>)<sub>10/3</sub>I
Bibliographic record
Abstract
The real crystal structure of the (NbSe4)(10/3)I charge density wave (CDW) compound is studied by simulation of the X-ray diffuse scattering. The average structure of the low-temperature twinned phase is determined and the phase transition is attributed to the formation of a CDW. The diffuse streaking, present in X-ray diffraction patterns above and below the transition at T = 282 K, is shown to be a projection of diffuse concentric rings perpendicular to the c* direction. The simulated patterns, based on a mismatch model between infinite NbSe4 chains, correlated by I atoms, are in good accordance with the experimental patterns. In addition to the experiments, the electronic properties of the high- and the low-temperature phases are calculated with the extended Hückel tight-binding method. The Fermi surfaces of the average structures above and below the phase transition appear very similar. Their shapes support a nesting instability and a CDW formation. The weak incommensurate CDW satellites, present below the phase transition, are at 100 K properly described by a modulation wavevector q = [0.06 (1), 0, 0.55 (1)].
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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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 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".