Structural, Elastic, and Electronic Properties of Recently Discovered Ternary Silicide Superconductor Li2IrSi3: An ab-initio Study

TL;DR

This paper presents a comprehensive ab-initio study of the structural, elastic, and electronic properties of the recently discovered Li2IrSi3 superconductor, revealing strong covalent bonding and elastic characteristics consistent with experimental data.

Contribution

First-principles calculations of structural, elastic, and electronic properties of Li2IrSi3, including elastic moduli and bonding analysis, providing new insights into its superconductor characteristics.

Findings

Structural parameters agree with experiments

Elastic moduli calculated for the first time

Strong covalent Ir-Si and Si-Si bonds identified

Abstract

The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles density functional theory (DFT) implemented within the CASTEP code. The calculated structural parameters show a reasonable agreement with the experimental results. Elastic moduli of this interesting material have been calculated for the first time. The electronic band structure and electronic energy density of states indicate the strong covalent Ir-Si and Si-Si bonding which lead to the formation of the rigid structure of Li2IrSi3. Strong covalency give rise to a high Debye temperature in this system. We have discussed the theoretical results in detail in this paper.