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arXiv · 1011.3932

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

V. V. Bannikov·I. R. Shein·A. L. Ivanovskii
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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.

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V. V. Bannikov, I. R. Shein, A. L. Ivanovskii. 2010-11-17. Elastic and electronic properties of hexagonal rhenium sub-nitrides Re3N and Re2N in comparison with hcp-Re and wurtzite-like rhenium mononitride ReN. https://doi.org/10.1002/pssb.201046564

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