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