Magnetic behavior of Fe(Se,Te) systems: First-principles calculations
Bibliographic record
Abstract
The magnetic behaviors in Fe(Se,Te) systems have been investigated systematically using density functional calculations. At the experimental lattice parameters, the ground state is found to be in the double stripe magnetic phase for FeTe but in the single stripe magnetic phase for FeSe and FeSe0.5Te0.5, and there is no preference in the different easy axes of magnetization. Substitution of Se by Te enlarges the size of the Fermi surface in FeSe0.5Te0.5, resulting in a stronger nesting effect and thus enhancing the superconductivity. It is found that the double stripe order in FeTe1-xSex changes to the single stripe order when x> 0.18. Spiral calculations on FeSe0.5Te0.5 show that the lowest energy is at the commensurate point Q→= (0.5,0.5), accompanied by additional local minima at two incommensurate points near Q→= (0.5,0.5). This observation is consistent with the experimentally observed positions of low energy magnetic excitations. Geometry optimization calculations show that the tetragonal cell relaxes to orthorhombic and monoclinic cells for FeSe and FeTe, respectively, but remains unchanged for FeSe0.5Te0.5.
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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 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.002 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.002 | 0.001 |
| Insufficient payload (model declined to judge) | 0.005 | 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".