First-Principles Calculations of Structural, Elastic, and Electronic Properties of CaXH3 and MgXH3 (X = Cr, V, Ti)

Calculations of structural, elastic, and electronic properties of the perovskite-type hydrides CaXH3 (X = Cr, V, Ti) and MgXH3 (X = Cr, V, Ti ) were investigated using the first-principles full-potential linearized augmented planewave method based on density functional theory calculations. We have investigated lattice parameters, bulk moduli, elastic constants, electronic structures and formation energies.