Charge transfer in silicon clathrates studied by Compton scattering
Bibliographic record
Abstract
High-resolution Compton profiles of the clathrates ${\mathrm{Na}}_{8}{\mathrm{Si}}_{46}$, ${\mathrm{K}}_{7.6}{\mathrm{Si}}_{46}$, and ${\mathrm{Si}}_{136}$ were measured to study the charge transfer of the alkali-metal guest atoms to the clathrates silicon host lattice. The experiment was accomplished utilizing the Compton spectrometer at beamline ID15B of the European Synchrotron Radiation Facility with an incident energy of $56.7\phantom{\rule{0.3em}{0ex}}\mathrm{keV}$ and a momentum space resolution of $0.16\phantom{\rule{0.3em}{0ex}}\mathrm{a.u.}$ The valence electron contribution to the total Compton profile of the sodium and potassium guest atoms was extracted and is compared with calculations employing density-functional theory using Becke exchange and Perdew-Wang correlation. Good overall agreement between experiment and theory is found and proves the quality of the underlying wave functions used for the theoretical predictions. On this basis, the charge transfer in these systems is estimated by a Mulliken population analysis and discussed for the different guest atoms.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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 source (direct Gemma or distilled Codex), 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".