Theoretical Investigations on Structural, Electronic, Mechanical, Optical, Dynamic, Thermal, and Hydrogen Storage Properties of MGaH4 (M=Li, Na, K, Rb, Cs)
Yazarlar (2)
Prof. Dr. Cihan KÜRKÇÜ Kırşehir Ahi Evran Üniversitesi, Türkiye
Çağatay Yamçıçıer Osmaniye Korkut Ata Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Indian Journal of Physics (Q3) | ||
| Dergi ISSN | 0973-1458 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 02-2026 |
| Cilt / Sayı / Sayfa | 0 / 1 / – | DOI | 10.1007/s12648-025-03883-8 |
| Özet |
| This study presents a comprehensive first-principles investigation of the structural, electronic, mechanical, optical, dynamical, thermal, and hydrogen storage properties of MGaH 4 (M= Li, Na, K, Rb, Cs) hydrides using density functional theory. The optimized crystal structures reveal that LiGaH 4 and NaGaH 4 crystallize in the Cmcm space group, while KGaH 4, RbGaH 4, and CsGaH 4 crystallize in the Pnma space group. All compounds exhibit thermodynamic stability with negative formation enthalpies ranging from− 0.154 eV/atom (LiGaH 4) to− 0.248 eV/atom (CsGaH 4). Cohesive energies vary between 3.110 and 3.173 eV/atom, confirming strong internal bonding. Mechanical analysis demonstrates mechanical stability for all compounds, with elastic constants satisfying Born–Huang criteria. The polycrystalline bulk moduli (8.26–16.33 GPa), shear moduli (5.47–11.46 GPa), and Young’s moduli (13.44–27.54 GPa … |
| Anahtar Kelimeler |
| Elastic | Electronic | Hydrogen storage | Optic | Phonon | Structural |
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| Atıf Sayıları | |
| Google Scholar | 4 |
| Scopus | 4 |
| Web of Science | 1 |