Anti-Wilson mechanism for adjusting bandgap and electronic transport property of a half-Heusler material LiCdP
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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 3 s and 5 s 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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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 | 0.000 | 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) | 0.000 | 0.000 |
Machine scores (provisional)
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Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
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