Structural, electronics, magnetic, optical, mechanical and hydrogen storage properties of <scp>Ga‐based hydride‐perovskites</scp> <i>X</i> <scp> GaH ₃ </scp> ( <i>X</i> = K, Li)

The present study investigates some physical properties of KGaH3 and LiGaH3 whose lattice parameters band gap match well with a previous involving Ga-based hydride-perovskites. Both the compounds are found to be stable in cubic form have metallic character zero gap. TDOS PDOS confirm behavior by showing maximum conductivity at Fermi level. materials antiferromagnetic, anisotropic hard nature. is brittle ductile according Poisson's ratio v. brittleness ductility also verified B/G ratio. high value Bulk modulus, young mean shear modulus for show that it harder than KGaH3. A optical absorption both lower energy regime. At 0 eV, possesses reflectivity refractive index hydrogen storage capable storing hydrogen, however, preferred material applications. Novelty Statement structural, electronics, magnetic, optical, mechanical hydride-perovskites XGaH3 (X = K, Li) studied first time study. There no theoretical or experimental literature available these compounds.