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

TL;DR

This study uses density functional theory to explore the structural, elastic, mechanical, and optical properties of Fe2ScP and Fe2ScAs semiconductors under pressure, providing insights into their stability and characteristics.

Contribution

It offers a comprehensive first-principles analysis of multiple physical properties of Fe2ScM compounds under pressure, which was not previously detailed.

Findings

Fe2ScP and Fe2ScAs are mechanically stable up to 60 GPa.

Calculated structural parameters agree with existing theoretical data.

Optical properties were characterized at zero pressure.

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.