Ab initio investigation of the structural, mechanical, electronic, thermodynamic, and optical properties of V<sub>2</sub>FeNiGe<sub>2</sub> and Hf<sub>2</sub>FeNiSb<sub>2</sub> double half-Heusler compounds
Bibliographic record
Abstract
In the present work, using ab initio density-functional theory methods based on the Quantum ESPRESSO package, we have investigated the structural, elastic, electronic, and optical properties of 18-electron V 2 FeNiGe 2 and Hf 2 FeNiSb 2 double half-Heusler alloys. The calculated elastic properties suggest a ductile behavior with metallic bonding for V 2 FeNiGe 2 and a brittle behavior with covalent bonding for Hf 2 FeNiSb 2 . The thermodynamic properties (Debye temperature, melting temperature) are also predicted and discussed for the studied alloys. The alloys are found to be semiconducting with indirect band gaps of 0.53 eV for V 2 FeNiGe 2 and 0.47 eV for Hf 2 FeNiSb 2 . We also computed and analyzed their optical properties (dielectric function, optical conductivity, refractive index, absorption index, and reflectance) and our calculations suggest that both materials have high absorption coefficient and optical conductivity in the UV as well as visible region. The results make them potential candidates for the manufacture of opto-electronic devices.
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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 | 0.002 |
| Scholarly communication | 0.000 | 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".