Comprehensive DFT analysis of Cr-based XCrH3 (X = Li, K, Cs) metal hydride perovskites: Unveiling multifaceted properties and hydrogen storage potential
This study explores the potential of perovskite hydrides XCrH3 (X = Li, K, Cs) for hydrogen storage materials using density functional theory (DFT). The lattice constants are calculated as 3.35, 3.73, and 4.03 Å for LiCrH₃, KCrH₃, and CsCrH₃, respectively. All materials exhibit half-metallic nature...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-07-01
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| Series: | Next Materials |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2949822825000772 |
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