Title: 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.