Half-metallicity from CrCoSi and MnCoSi half-Heusler alloys to their derivative double half-Heusler CrMnCo<sub>2</sub>Si<sub>2</sub>
Bibliographic record
Abstract
The structural, elastic, electronic, and magnetic properties of the CrCoSi, MnCoSi parent half-Heusler (HH) alloys, and their CrMnCo 2 Si 2 derivative double half-Heusler (DHH) compound are studied, utilizing the augmented plane wave method, which is based on density functional theory and implemented in the WIEN2k code. The stability of HH structure of the CrCoSi and MnCoSi alloys has been checked for their non-magnetic and ferromagnetic phases, leading to that the latter phase of the type I arrangement is the most stable. The CrMnCo 2 Si 2 DHH alloy, derivative from the found structural and magnetic ground states of CrCoSi and MnCoSi HH alloys, is constructed and investigated. This DDH as well as its CrCoSi parent HH are found to be resistant to deformation and can be classified as ductile materials, whereas the MnCoSi compound is brittle. By the gradient generalized approximation (GGA), the electronic structures of CrCoSi, MnCoSi, and CrMnCo 2 Si 2 compounds exhibit a metallic behavior in the spin-up channel and a semiconducting behavior in the spin-dn channel, with band gaps (half-metallic gaps) of 0.851(0.020), 0.852(0.021), and 0.531(0.002) eV, respectively. The half-metallicity of CrMnCo 2 Si 2 DHH is retained with smaller (larger) band gap (half-metallic gap) of 0.38(0.106) eV than that of GGA, using GGA + U approximation. In addition, the total magnetic moments are found to be 1, 2, and 3 µ B for CrCoSi, MnCoSi, and CrMnCo 2 Si 2 , respectively. Therefore, these alloys can be good candidates for spinitronic applications due to their half-metallicity.
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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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| 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".