Two-step Mott transition in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow><mml:mi>Ni(S,Se)</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math>: <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>μ</mml:mi><mml:mi>SR</mml:mi></mml:mrow></mml:math> studies and charge-spin percolation model
Bibliographic record
Abstract
A pyrite system ${\mathrm{NiS}}_{2\ensuremath{-}x}{\mathrm{Se}}_{x}$ exhibits a bandwidth controlled Mott transition via (S,Se) substitutions in a two-step process: the antiferromagnetic insulator (AFI) to antiferromagnetic metal (AFM) transition at $x\ensuremath{\sim}0.45$ followed by the AFM to paramagnetic metal (PMM) transition at $x\ensuremath{\sim}1.0$. Among a few other Mott systems which exhibit similar two-step transitions, $\mathrm{Ni}{(\mathrm{S},\mathrm{Se})}_{2}$ is of particular interest because a large intermediate AFM region in the phase diagram would provide unique opportunities to study the interplay between the spin and charge order. Muon spin relaxation ($\ensuremath{\mu}\mathrm{SR}$) measurements on ${\mathrm{NiS}}_{2\ensuremath{-}x}{\mathrm{Se}}_{x}$ have been carried out on seven different Se concentrations from $x=0$ to 1.0. The results on quantum evolution demonstrate significantly random spin correlations in the AFM region associated with a rapid reduction of the average local static Ni moment size with increasing $x$, yet without signatures of macroscopic phase separation as confirmed by nearly full volume fraction participating in the static muon relaxation process up to $x\ensuremath{\sim}$ 0.9 at low temperatures. The observed time spectra in the AFM region indicate Lorentzian distribution of static internal field expected for a spatially dilute spin structure. No signature of dynamic critical behavior was observed in thermal phase transitions. The previous neutron scattering studies found sharp magnetic Bragg peaks with a slower reduction of the average ordered moment size in the AFM region. By comparing and combining the muon and neutron results, here we propose a picture where the spin order is maintained by the percolation of ``nonmetallic'' localized and dangling Ni moments surrounded by S, while the charge transition from AFI to AFM is caused by the percolation of the conducting paths generated by the Ni-Se-Ni bonds. This model of interpenetrating charge and spin percolation captures the behavior of experimental results on (a) Se concentration for the insulator to metal transition, (b) Se concentration for the AFM to PMM transition, (c) variation of Hall effect in the AFM region due to conducting Ni charges on the backbone of the percolating charge network, (d) evolution of the neutron Bragg intensity, (e) evolution of the muon static local fields, and (f) spatial variation of the local conductance observed by STM.
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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 | 0.004 | 0.001 |
| Meta-epidemiology (narrow) | 0.002 | 0.003 |
| Meta-epidemiology (broad) | 0.001 | 0.003 |
| Bibliometrics | 0.001 | 0.003 |
| Science and technology studies | 0.003 | 0.003 |
| Scholarly communication | 0.002 | 0.003 |
| Open science | 0.003 | 0.004 |
| Research integrity | 0.002 | 0.004 |
| Insufficient payload (model declined to judge) | 0.084 | 0.004 |
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; both teacher heads agree on what is shown here.
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".