Electronic structure of Se, Se–Te, and Se–Te–Sb systems: Some observations from the x-ray spectroscopy and <i>ab initio</i> calculations
Bibliographic record
Abstract
Electronic structures of Se, Se80Te20, and Se80−xSbxTe20(0≤x≤9) systems have been investigated using x-ray photoelectron spectroscopy and x-ray absorption near edge spectroscopy (XANES). The experimental results show strong Se–Se and Se–Te interaction as well as antimony dilution effects in the ternary alloy. The interpretation of the results is assisted by theoretical calculations. The densities of states for the energy bands have been evaluated with the full potential augmented plane wave method based on the density functional theory (DFT) and the real-space multiple scattering (RSMS) approach using small clusters of model crystal structures. The ab initio calculation methods for the XANES spectra of Se, Se80Te20, and Se80−xSbxTe20(0≤x≤9) systems are compared with the experimental data. It is found that the DFT calculation provides better agreement with the pre-edge resonance, while RSMS yields good agreement with the postedge region. The interplay of x-ray spectroscopy results and theory is discussed.
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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) | 0.002 | 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".