The structural, elastic, electronic and optical properties of MgCu under pressure: A first-principles study

TL;DR

This study uses first-principles calculations to explore how pressure affects the structural, elastic, electronic, and optical properties of MgCu with a CsCl-type structure, providing insights into its behavior under different conditions.

Contribution

It presents a comprehensive first-principles analysis of MgCu's properties under pressure, including structural, elastic, electronic, and optical aspects, which was not previously detailed.

Findings

Structural parameters agree with experimental data

Optical properties studied at normal pressure

Pressure influences elastic and electronic properties

Abstract

The effect of pressure on the structural, elastic and electronic properties of the intermetallic compound MgCu with a CsCl-type structure have been investigated using ab-initio technique. The optical properties have been studied under normal pressure. We have carried out the plane-wave pseudopotential approach within the framework of the first-principle density functional theory (DFT) implemented within the CASTEP code. The calculated structural parameters show a good agreement with the experimental and other theoretical results.