Investigation on the Physical Properties of Two Laves Phase Compounds HRh2 (H = Ca and La): A DFT Study

TL;DR

This study uses first-principles DFT calculations to analyze the structural, elastic, electronic, and optical properties of CaRh2 and LaRh2 intermetallic compounds, revealing their ductile metallic nature and optical characteristics.

Contribution

It provides a comprehensive DFT-based analysis of CaRh2 and LaRh2, including elastic, electronic, and optical properties, which was not previously reported.

Findings

Both compounds are ductile and metallic.

Maximum reflectivity occurs in the low energy region.

Bonding involves ionic and metallic interactions.

Abstract

Structural, elastic, electronic and optical properties of laves phase intermetallic compounds CaRh2 and LaRh2 prototype with MgCu2 are investigated by using the first principle calculations. These calculations stand on density functional theory (DFT) from CASTEP code. The calculated lattice parameters are consistent with the experimental values. The significant elastic properties, like as bulk modulus, shear modulus, Youngs modulus and the Poissons ratio are determined by applying the Voigt Reuss Hill (VRH) approximation. The analysis of Pughs ratio shows the ductile nature of both the phases. Metallic conductivity is observed for both the compounds. Most of the contribution originates from Rh 4d states at Fermi level in DOS. The study of bonding characteristics reveals the existence of ionic and metallic bonds in both intermetallics. The study of optical properties indicates that maximum reflectivity occurs in low energy region implying the characteristics of high conductance of both the phases. Absorption quality of both the phases is good in the visible region.