The structural, elastic and optical properties of ScM (M = Rh, Cu, Ag, Hg) intermetallic compounds under pressure by ab initio simulations

TL;DR

This study uses ab initio simulations to analyze how pressure affects the structural, elastic, and optical properties of ScM intermetallic compounds, providing insights into their behavior under different conditions.

Contribution

It presents a comprehensive ab initio analysis of pressure effects on structural and elastic properties of ScM compounds, including optical properties at zero pressure.

Findings

Optimized lattice parameters agree with experimental data.

Pressure influences elastic properties of the compounds.

Optical properties are characterized at zero pressure.

Abstract

The influence of pressure on the structural and elastic properties of ScM (M = Rh, Cu, Ag, Hg) compounds has been performed by using ab initio approach pseudopotential plane- wave method based on the density functional theory within the generalized gradient approximation (GGA). The optical properties have been investigated under zero pressure. It is found that the optimized lattice parameters for all metals are in good agreement with the experimental data and other available theoretical values.