The stability, structural, elastic, electronic and optical properties of
perovskite hydrides BaLiH3 and SrLiH3 were investigated by the
density functional theory. The calculated lattice parameters are in well
agreement with previous calculation and experimental data. The energy band
structure, density of states, born effective charge and Mulliken charge
population were obtained. BaLiH3 and SrLiH3 present an indirect
band gap of 2.23 eV and 1.86 eV at equilibrium. The top of the valence band
reflects the s electronic character for both structures. Furthermore, the
absorption spectrum, refractive index, extinction coefficient, reflectivity,
energy-loss spectrum and dielectric function were calculated. The origin of
the spectral peaks was interpreted based on the electronic structure. The
static dielectric constant and static refractive index are proportional to
the fundamental indirect band gap.