Pressure-induced vibrational and superconducting properties of lanthanum hydrides from first principles calculations
Bibliographic record
Abstract
Pressure-induced vibrational and superconducting properties of lanthanum hydrides (LaH2 and LaH3) have been studied using first principles calculations. It is found that LaH2 and LaH3 are dynamically stable in the pressure ranges of 0–39 GPa and 4–35 GPa, respectively. The character of phonon dispersion curves for LaH2 and LaH3 is analyzed under pressure. The zone-center phonon mode eigen displacements that represent infrared and Raman activity are also obtained, which are essential to the analysis of spectral experiments. The calculations based on Bardeen–Cooper–Schrieffer theory indicate that LaH2 almost has no superconducting behavior even under pressure, in reasonable agreement with previous theoretical calculations and experiments. Whereas, LaH3 presents a considerable high superconducting transition temperature (Tc) at the onset of the face centered cubic structure, while it decreases exponentially under further compression up to 25 GPa and finally almost approaches zero. Further analysis indicates that the underlying mechanism of these two distinct superconducting behaviors are closely related to the hybridization between the HO-s state and La-d state. The mode Grüneisen parameters of two hydrides are also analyzed under 35 GPa, finding that the hydrogen atoms at octahedral sites are responsible for the superconducting properties of LaH3, and in fact, the unobserved superconducting behavior in LaH2 can be interpreted as the absence of hydrogen at octahedral sites compared with LaH3.
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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) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 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 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".