Structural, elastic and electronic properties of Ir-based carbides-antiperovskites Ir3MC (M = Ti, Zr, Nb and Ta) as predicted from first-principles calculations

TL;DR

This study predicts the structural, elastic, and electronic properties of hypothetical Ir-based carbides-antiperovskites Ir3MC using first-principles calculations, providing insights for future synthesis and material development.

Contribution

It is the first to investigate these properties of Ir3MC antiperovskites, expanding knowledge on their stability and electronic structure compared to binary carbides.

Findings

Elastic constants and moduli calculated for Ir3MC

Assessment of stability and elastic anisotropy

Electronic structure features identified

Abstract

Structural, elastic, electronic properties and the features of inter-atomic bonding in hypothetical Ir-based carbides-antiperovskites Ir3MC (M=Ti, Zr, Nb and Ta), as predicted from first-principles calculations, have been investigated for a first time. Their elastic constants, bulk, shear and Young`s moduli, compressibility, Poisson`s ratio, Debye temperature have been evaluated, and their stability, character of elastic anisotropy, brittle / ductile behavior, as well as electronic structure have been explored in comparison with binary carbides MC having NaCl-type structure. Authors hope that the presented results will be useful for future synthesis of these phases, as well as for extending the knowledge about the group of antiperovskite-type promising materials.