Ab initio study of the structural and optoelectronic properties of the half-Heusler CoCr<i>Z</i> (<i>Z</i> = Al, Ga)
Bibliographic record
Abstract
To study the structural, electronic, and optical properties of the half-Heusler CoCrZ (Z = Al, Ga), we have performed ab initio calculations using the full-potential with the mixed basis (APW + lo) method within the generalized gradient approximation. The structural properties as well as the band structures, and total and atomic projected densities of states are computed. From electronic band structures we have found that both compounds have a semimetallic nature. We also studied the evolution of electronic structure of CoCrAl under external hydrostatic pressure. It is found that the pseudo gap around the Fermi level increases continuously with increasing pressure, while the electronic density of states at the Fermi level does not change significantly. Furthermore, the optical properties, such as the dielectric function and refractive index were evaluated and discussed under pressure up to 20 GPa, and the electrical conductivity and electron energy loss were calculated for radiation up to 30 eV. The same way, we have studied the magnetic properties of CoCrAl for lattice expansion up to a = 1.1a 0 where a transition from the paramagnetic phase to the half-metallic phase is expected.
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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 | 0.000 | 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 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 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".