Structural, mechanical, electronic, optical, gravimetric, and thermodynamic properties of AYH3 (A = K, Rb) compounds: A DFT study
Bibliographic record
Abstract
This work presents a comprehensive density functional theory (DFT) investigation of Yttrium-based perovskite hydrides AYH 3 (A = K, Rb) for solid-state hydrogen storage. First-principles calculations confirm both compounds crystallize in cubic structures and exhibit thermodynamic stability, evidenced by negative formation energies of −0.458 eV/atom for KYH 3 and −0.437 eV/atom for RbYH 3 . Hydrogen storage evaluation reveals KYH 3 achieves a superior gravimetric capacity of 2.31 wt% compared to 1.70 wt% for RbYH 3 , with desorption temperatures of 338 K and 323 K respectively. Electronic structure analysis using both GGA-PBE and HSE06 functionals confirms metallic behavior for both materials, which could promote favorable charge-carrier mobility for storage applications. Mechanical property assessment indicates brittle characteristics with Pugh's ratios below 1.75. The comprehensive analysis identifies KYH 3 as the more promising candidate, combining enhanced hydrogen storage capacity with practical thermal properties for potential application in hydrogen storage systems. • The physical properties of AYH 3 (A = K, Rb) compounds have been investigated. • The AYH 3 hydrides are both thermodynamically and mechanically stable and can be synthesized. • The electronic structures of KXH₃ compounds confirm their metallic nature. • The optical properties of KXH 3 perovskites (X = Zn, and Hf) are analyzed using a (DFT) approach.
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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 | 0.000 | 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 | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| 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".