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

被引：47

作者：

Bannikov, Vyacheslav V. ^{[1
]}

Shein, Igor R. ^{[1
]}

Ivanovskii, Alexander L. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Solid State Chem, Ural Branch, Ekaterinburg 620990, Russia

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2011年 / 248卷 / 06期

关键词：

density functional theory; elastic properties; electronic structure; rhenium nitrides; SUPERHARD MATERIALS; MECHANICAL-PROPERTIES; TRANSITION-METALS; OSMIUM DIBORIDE; 1ST PRINCIPLES; LASER-ABLATION; HIGH-PRESSURE; CRYSTALS; 1ST-PRINCIPLES; CONSTANTS;

D O I：

10.1002/pssb.201046564

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Very recently, two 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 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 -> Re3N -> Re2N -> ReN. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：1369 / 1374

页数：6

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