First-principles calculation on the Curie temperature of Gd<sub>3</sub>NiSi<sub>2</sub>
Bibliographic record
Abstract
The electronic structure and magnetic properties for Gd(3)NiSi(2) have been studied theoretically from a first-principles density functional calculation. The energy band structure is calculated in a local spin density approximation (LSDA), and in a LSDA+Hubbard U approach (LSDA+U), respectively. For Gd atoms, in the LSDA+U approximation, seven spin-up 4f bands are fully occupied and situated at the bottom of Si s states, while the spin-down 4f hole levels are completely unoccupied and well above the Fermi level. The calculated magnetic moments for the three Gd sites vary from 7.13 to 7.16 µ(B), leading to a total magnetization of 21.5 µ(B) per formula unit including the small induced moments at Ni and Si atoms. The exchange coupling parameters for the nearest Gd-Gd pairs (J(Gd-Gd)) are 0.16 mRyd, 0.14 mRyd and 0.19 mRyd in the three Gd sub-lattices, respectively. The inter-site distance dependence of J(Gd-Gd) shows a RKKY-like oscillation. The estimated Curie temperature is about 251 K from the calculated exchange coupling parameters based on the mean-field approximation, in good agreement with the experimental value (T(C)(exp.) = 215 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 | 0.000 | 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 | 0.000 | 0.000 |
| Open science | 0.001 | 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".