First-principles study of structural, elastic, electronic and optical properties of perovskites XCaH3 (X = Cs and Rb) under pressure

The stability, structural parameters, elastic constants, electronic and optical properties of perovskites CsCaH3 and RbCaH3 were investigated by the density functional theory. The calculated lattice parameters are in agreement with previous calculation and experimental data. The energy band structures, density of states, born-effective-charge and Mulliken charge population were obtained. The perovskites CsCaH3 and RbCaH3 present a direct band gap of 3.15 eV and 3.27 eV at equilibrium. The top of the valence bands 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 structures. The static dielectric constant and refractive index are indeed, inverse proportional to the direct band gap.

Graphical abstractBand structure of perovskites CsCaH3 and RbCaH3. The Fermi level is located at 0 eV.Figure optionsDownload full-size imageDownload as PowerPoint slide