First-principles calculation on the Curie temperature of GdFeSi
Bibliographic record
Abstract
Electronic structure and magnetic properties for GdFeSi have been studied theoretically from a first-principles density functional calculation. The energy band structure is calculated in a local spin density approximation (LSDA)+Hubbard U approach (LSDA+U). For Gd atoms, seven spin up 4f bands are fully occupied, while the spin down 4f hole levels are completely unoccupied and well above the Fermi level. The calculated magnetic moment of Gd is 7.20 μB, leading to a total magnetization of 7.1 μB per formula unit due to the small induced negative moments at Fe and Si atoms. The intersites exchange coupling parameters Jij of the Heisenberg model have been derived using a linear-response method based on the calculated band structure. The exchange coupling parameters for the nearest Gd–Gd pair (JGd–Gd) is 0.19 mRy. JGd–Gd decreases rapidly with increasing the intersites distance and shows a Ruderman-Kittel-Kasuya-Yoshida-like oscillation. The estimated Curie temperature is about 145 K from the calculated exchange coupling parameters based on the mean-field approximation, in good agreement with the experimental value (TCexp.=135 K).
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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 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.000 |
| Research integrity | 0.001 | 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".