Elastic and electronic properties of hexagonal rhenium sub‐nitrides Re₃N and Re₂N in comparison with<i>hcp</i>‐Re and wurtzite‐like rhenium mononitride ReN

Abstract

Abstract Very recently, two hexagonal rhenium sub‐nitrides Re 3 N and Re 2 N, which belong to a rather rare group of known metal‐rich (M/N &gt; 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 recently synthesized 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 → Re 3 N → Re 2 N → ReN.