First-principles investigation of Rb${}_2$CaH${}_4$ and Cs-doped Rb${}_2$CaH${}_4$: unveiling their potential for hydrogen storage through mechanical and optoelectronic properties

Sikander Azam, Qaiser Rafiq, Eman Ramadan Elsharkawy +4

This study uses the density functional theory (DFT) approach with GGA-PBE to assess the effect of substituting alkali metals in Rb${}_2$CaH and Cs-doped Rb${}_2$CaH${}_4$ on their…