The crystal structure of IrB2: a first-principle calculation

被引：8

作者：

Chu, Binhua ^{[1
]}

Li, Da ^{[1
]}

Bao, Kuo ^{[1
]}

Tian, Fubo ^{[1
]}

Duan, Defang ^{[1
]}

Sha, Xiaojing ^{[1
]}

Hou, Pugeng ^{[1
]}

Liu, Yunxian ^{[1
]}

Zhang, Huadi ^{[1
]}

Liu, Bingbing ^{[1
]}

Cui, Tian ^{[1
]}

机构：

[1] Jilin Univ, Coll Phys, State Key Lab Superhard Mat, Changchun 130012, Peoples R China

来源：

RSC ADVANCES | 2014年 / 4卷 / 108期

基金：

中国国家自然科学基金; 中国博士后科学基金;

关键词：

ELECTRONIC-PROPERTIES; RHENIUM DIBORIDE; TRANSITION-METAL; SUPERHARD; PRINCIPLES; HARDNESS; BORIDES; OSMIUM;

D O I：

10.1039/c4ra11331d

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

First-principle calculations were performed to investigate the structural, elastic, and electronic properties of iridium diboride (IrB2). It was demonstrated that the new phase of IrB2 belongs to the monoclinic C2/m space group, and we have named it m-IrB2. Its structure is energetically much superior to the recently proposed Pmmn-type IrB2. Further calculations of phonon and elastic constants confirm that m-IrB2 is dynamically and mechanically stable. The calculated high shear modulus reveals that it is a potentially a material of low compressibility. An analysis of the density of its states and chemical bonding show that the strongly directional covalent B-B and B-Ir bonds in m-IrB2 make a considerable contribution to its stability.

引用

页码：63442 / 63446

页数：5

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