Elastic and electronic properties of hexagonal rhenium sub-nitrides Re3N and Re2N in comparison with hcp-Re and wurtzite-like rhenium mononitride ReN

TL;DR

This study uses ab initio calculations to analyze the elastic and electronic properties of newly synthesized hexagonal rhenium sub-nitrides Re3N and Re2N, comparing them with Re and ReN to understand bonding and property trends.

Contribution

It provides a detailed computational comparison of Re3N, Re2N, Re, and ReN, revealing how properties evolve with Re/N ratio in hexagonal structures.

Findings

Re3N and Re2N exhibit distinct elastic properties compared to Re and ReN.

Electronic structure analysis shows variations in bonding character across the series.

Trends in mechanical stability and potential applications are identified.

Abstract

Very recently, two new hexagonal rhenium sub-nitrides Re3N and Re2N, which belong to a rather rare group of known metal-rich (M/N > 1) nitrides of heavy 4d,5d metals, have been successfully synthesized, and their potential technological applications as ultra-incompressible materials have been proposed. In this work we present a detailed ab initio study of novel rhenium sub-nitrides in comparison with hcp-Re and wurtzite-like rhenium mono-nitride ReN, with the purpose to evaluate the trends of the elastic, electronic properties and chemical bonding in the series of these hexagonal systems as a function of the Re/N stoichiometry: Re \rightarrow Re3N \rightarrow Re2N \rightarrow ReN.