Electronic and optical properties of spodumene gemstone: A theoretical study

Abstract The spodumene (LiAlSi2O6) is a natural silicate with monoclinic structure, interesting for a jewel industry and possible application as a scintillator. In this paper we present the electronic structure and some of the basic optical properties of the pure spodumene crystal, as calculated by the first-principles, density functional based, full potential linear augmented plane wave method.