Ab-initio insights into the physical properties of XIr3 (X = La, Th) superconductors: A comparative analysis

TL;DR

This study uses density functional theory to analyze the structural, elastic, bonding, thermo-mechanical, optoelectronic, and superconducting properties of LaIr3 and ThIr3 superconductors, revealing their stability, bonding nature, and potential applications.

Contribution

First comprehensive DFT analysis of LaIr3 and ThIr3, detailing their physical properties and superconducting characteristics.

Findings

Both compounds are mechanically stable and ductile.

They exhibit low thermal conductivity suitable for insulation.

Superconducting transition temperatures are estimated from calculations.

Abstract

Here we report the structural, elastic, bonding, thermo-mechanical, optoelectronic and superconducting state properties of recently discovered XIr3 (X = La, Th) superconductors utilizing the density functional theory (DFT). The elastic, bonding, thermal and optical properties of these compounds are investigated for the first time. The calculated lattice and superconducting state parameters are in reasonable agreement to those found in the literature. In the ground state, both the compounds are mechanically stable and possess highly ductile character, high machinability, low Debye temperature, low bond hardness and significantly high melting point. The thermal conductivities of the compounds are found to be very low which suggests that they can be used for thermal insulation purpose. The population analysis and charge density distribution map confirm the presence of both ionic and covalent bonds in the compounds with ionic bond playing dominant roles. The calculated band structure and DOS profiles indicate metallic character. Unlike the significant anisotropy observed in elastic and thermal properties, all the optical constants of these compounds exhibit almost isotropic behavior. The optical constants correspond very well with the electronic band structure and DOS features. We have estimated the superconducting transition temperature of the compounds in this work.