First-principles survey on the doping of Ga in Nd2Fe14B
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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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.002 | 0.002 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.003 | 0.001 |
| Research integrity | 0.002 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 0.001 |
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 source (direct Gemma or distilled Codex), 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".