Investigation on different physical aspects such as structural, elastic, mechanical, optical properties and Debye temperature of Fe2ScM (M = P and As) semiconductors: a DFT based first principles study

Abstract

With the help of first principles calculation method based on the density functional theory we have investigated the structural, elastic, mechanical properties and Debye temperature of Fe2ScM (M = P and As) compounds under pressure up to 60 GPa. The optical properties have been investigated under zero pressure. Our calculated optimized structural parameters of both the compounds are in good agreement with the other theoretical results. The calculated elastic constants show that Fe2ScM (M = P and As) compounds are mechanically stable up to 60 GPa.