Li2CaGeO4 – Wide Band Gap Semiconductor: First Principles Investigation of the Structural, Electronic, Optical and Elastic Properties

The electronic structure and some of its derived properties of Li2CaGeO4 compound have been investigated. The calculations have been performed using the full-potential linearized augmented plane wave plus local orbitals method and ultra-soft pseudo-potentials . The optimized lattice parameters are found to be ingood accord with experiment. Features such as bulk modulus and its pressure derivative, electronic band structure and density of states are reported. The elastic anisotropy of the crystal is discussed and visualized. Moreover, the optical properties reveal that Li2CaGeO4 compound are suitable candidates for optoelectronic devices in the visible and ultraviolet (UV) regions.