DOI: 10.1039/d6ra08143f ISSN: 2046-2069
First-principles investigation of hydrogen storage capacity, electronic, optical, mechanical, and thermodynamic properties of alkaline-metal-based K 2 LiXH 6
Kirran Siddique, Ghulam M. Mustafa, Murefah mana AL-Anazy, Noura Dawas Alkhaldi, Abdelkareem Almeshal, Ali El-Rayyes, Mohd Taukeer Khan, Q. MahmoodGraphical summary of K 2 LiXH 6 (X = Mg, Ca) double perovskite hydrides, illustrating crystal structures, thermal stability, phonon dispersion, electronic properties, optical response, and AIMD simulations for potential energy-related applications.