Structural, elastic and optoelectronic properties of the hydrogen based perovskite compounds: Ab-initio study

The structural, elastic, electronic and optical properties of the cubic CaMH3 (M=Ni and Pd) compounds are investigated using first principle calculations based on the density functional theory (DFT) as implemented in the Wien2k code. The calculated lattice constants are found to be in good agreement with the values reported in the previous literature. The analysis of standard enthalpy of formation shows that both CaNiH3 and CaPdH3 are thermodynamically stable. The bulk modulus and cohesive energy values indicate that CaNiH3 is less compressible and more rigid than CaPdH3. The bonding forces between atoms of the studied compounds are mainly ionic and partially covalent. The real and imaginary parts of the dielectric function are used to calculate the optical properties. The partial density of states for the present compounds are used to explain the main peaks of the optical spectra. Beneficial optoelectronic applications are predicted from the analysis of the optical spectra of CaNiH3 and CaPdH3 compounds.