Abdullah F. Alnaim

Tuning A-Site Cations in Cubic ACaH 3 (A = Be, Mg, Sr, Ba) Perovskite Hydrides: A First-Principles Study of Structural, Electronic, Mechanical and Hydrogen Storage Properties

First-principles density functional theory calculations were performed using CASTEP to investigate the physical and hydrogen storage properties of cubic ACaH 3 (A = Be, Mg, Sr, and Ba) hydrides and to determine how A-site cation identity influences their behavior. The optimized lattice constants of BeCaH 3 , MgCa...