Effect of pressure on the itinerant ferromagnet CoS2: A first-principles study
Bibliographic record
Abstract
Electronic structure and magnetic properties of CoS2 with a cubic-pyrite-type structure have been studied by a first-principles density functional theory (DFT) calculation using a linear muffin-tin orbital method within the framework of the generalized gradient approximation for the treatment of exchange-correlation effects. The total energy and magnetic moments are calculated as a function of lattice constant. The calculated lattice constant and magnetic moments are in good agreement with the experimental results. The pressure-volume relationship is obtained by fitting the calculated total energy to the universal equation of state. The derived bulk modulus is 137GPa and the equilibrium volume is 42.16Å3∕f.u. The calculated Co magnetic moment decreases at a rate of −0.0055μB∕GPa as the external pressure less than 3.6GPa, in agreement with the experimental value of −0.005μB∕GPa. The DFT calculations predict the occurrence of a first order pressure induced magnetic transition in CoS2 at a high pressure (12GPa), which is qualitatively consistent with the experimental data which show that the ferromagnetic state in CoS2 is unstable at external pressures higher than 6GPa.
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How this classification was reachedexpand
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 | 0.000 | 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, 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".