Structural, electronic properties and reflectivity of ScTGe (Ag, Cu) Compounds

Abstract

We have investigated structural, electronic and optical properties of half-Heusler materials Scandium Silver Germanium (ScAgGe) and Scandium Copper Germanium (ScCuGe) compounds by using state of the art FPLAPW based on the DFT. Optimization procedure is used to obtain the structural properties of the compounds. The bands of these compounds ScTGe(T= Ag, Cu) cross the Fermi level so these compounds show semi-metallic nature. The density of states shows mixed s and d states in the bands. From the optical spectrum of compounds, it is observed that reflectivity of these compounds is very high.