Anti-Wilson mechanism for adjusting bandgap and electronic transport property of a half-Heusler material LiCdP
Bibliographic record
Abstract
Abstract Using first-principles calculations, we have found that LiCdP, an existing half-Heusler material, exhibits an anti-Wilson mechanism for adjusting the bandgap. Specifically, instead of widening according to the conventional Wilson mechanism, the bandgap shows a significant decrease in response to lattice strain, eventually closing at 5.02% tensile strain. This anti-Wilson mechanism is attributed to the weakened repulsion between the 3s and 5s orbitals of the P and Cd atoms, respectively, as observed by the analysis of the neighbouring atomic orbital coupling. In addition, we have found that the ZT value, which measures the thermoelectric efficiency of this material, can reach 1.33 at a temperature of T = 1200 K when lattice strain is induced by thermal expansion. This result suggests that LiCdP is an excellent thermoelectric material in a high operating temperature range. From the point of view of actual applications, such an interesting tunability of the bandgap of LiCdP provides a novel alternative for designing electronic or optoelectronic devices in a controllable way.
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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) | 0.003 | 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".