A DFT study of Mg/Ti Fluorites-Structure Materials: Optoelectronic, Photocatalysis, and Hydrogen storage applications

This study employs density functional theory (DFT) to investigate the fluorite-derived tetragonal hydride MgTiH 4 , highlighting its multifunctionality for energy-related applications. Structural optimization reveals lattice constants of a = b = 3.15 Å and c = 4.70 Å, with a unit cell volume of 46.59 Å 3 and a high bulk modulus of 114.21 GPa, indicating mechanical robustness. Compared to its MgTiH…