Chemical physics of superconductivity in layered yttrium carbide halides from first principles
Bibliographic record
Abstract
We perform a thorough first-principles study on superconductivity in yttrium carbide halide ${\mathrm{Y}}_{2}{X}_{2}{\mathrm{C}}_{2}$ ($X=\mathrm{Cl}$, Br, I) whose maximum transition temperature (${T}_{\mathrm{c}}$) amounts to $\ensuremath{\sim}10$ K. A detailed analysis on the optimized crystal structures reveals that the ${\mathrm{Y}}_{2}{\mathrm{C}}_{2}$ blocks are compressed uniaxially upon the halogen substitution from Cl, Br to I, contrary to the monotonic expansion of the lattice vectors. With a nonempirical method based on the density functional theory for superconductors within the conventional phonon mechanism, we successfully reproduce the halogen dependence of ${T}_{\mathrm{c}}$. An anomalously enhanced coupling of one ${\mathrm{C}}_{2}$ libration mode is observed in ${\mathrm{Y}}_{2}{\mathrm{I}}_{2}{\mathrm{C}}_{2}$, which implies a possible departure from the conventional pairing picture. Utilizing the Wannier representation of the electron-phonon coupling, we show that the halogen electronic orbitals and ionic vibrations scarcely contribute to the superconducting pairing. The halogen dependence of this system is hence an indirect effect of the halogen ions through the uniaxial compressive force on the superconducting ${\mathrm{Y}}_{2}{\mathrm{C}}_{2}$ blocks. We thus establish a quantitatively reliable picture of the superconducting physics of this system, extracting a unique effect of the atomic substitution which is potentially applicable to other superconductors.
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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 | 0.000 | 0.002 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.003 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.001 | 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".