First-principles survey on the doping of Ga in Nd2Fe14B
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Bibliographic record
Abstract
The preferential site substitution of Fe by Ga and its effect on magnetic moments have been studied in Nd2Fe14B by a first-principles density functional calculation. The calculated substitution energies of Ga are positive values and unfavorable for the Ga substitution at the sites of 8j2, 16k1, and 4e, while those are negative values and favorable for the Ga substitution at the sites of 4c, 8j1, and 16k2, in good agreement with the experimental results. The Ga atom shows a small induced negative moment with a size of about 0.2 μB. The magnetic moments of Fe with the nearest neighbor of Ga reduce by about 0.1–0.2 μB while the moments of Nd with the Ga nearest neighbors are enhanced slightly. These magnetic moment changes originate from the hybrid of the Ga 4p- with the Fe 3d- or the Nd 5d-electron states.
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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 | 0.002 | 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 | 0.001 | 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 it