First principles investigation of structural, electronic and optical properties of MgRh intermetallic compound

TL;DR

This study uses ab-initio calculations to explore the structural, electronic, and optical properties of MgRh intermetallic compound, providing the first quantitative predictions and showing its potential as a UV coating material.

Contribution

First ab-initio investigation of MgRh's electronic and optical properties, aligning well with experimental data and revealing its high UV reflectivity.

Findings

MgRh exhibits metallic conductivity with Rh-d states dominating electronic behavior.

Optical properties indicate high reflectivity in the ultraviolet region up to 73 eV.

Calculated properties agree well with available experimental and theoretical data.

Abstract

The structural electronic and optical properties of intermetallic compound MgRh were investigated by using the ab-initio technique from CASTEP code. In this study we have carried out the pseudo-potential plane-wave (PP-PW) method based on the density functional theory (DFT), within the generalized gradient approximation (GGA). Our calculated structural parameters and corresponding graphical values fit with other previous available experimental data and other theoretical observations. The calculated electronic band structure reveals metallic conductivity and the major contribution comes from Rh-d states. Comparison between our investigated properties and experimental data shows good agreement. The optical functions (dielectric functions, refractive index, absorption spectrum, conductivity, energy loss spectrum and reflectivity) have been calculated and discussed. This is the first quantitative prediction of the electronic and optical properties of intermetallic compound MgRh alloy, since it has not been reported yet. The calculated optical functions reveal that the reflectivity is high in the ultraviolet region up to 73 eV for MgRh, showing this to be promising coating materials.