Electronic and elastic properties of new semiconducting oP(12)-type RuB(2) and OsB(2)

Xianfeng Hao; Yuanhui Xu; Faming Gao

doi:10.1088/0953-8984/23/12/125501

Electronic and elastic properties of new semiconducting oP(12)-type RuB(2) and OsB(2)

J Phys Condens Matter. 2011 Mar 30;23(12):125501. doi: 10.1088/0953-8984/23/12/125501. Epub 2011 Mar 9.

Authors

Xianfeng Hao¹, Yuanhui Xu, Faming Gao

Affiliation

¹ Key Laboratory of Applied Chemistry, Yanshan University Qinhuangdoa 066004, People's Republic of China. xfhao1980@yahoo.com.cn

PMID: 21386373
DOI: 10.1088/0953-8984/23/12/125501

Abstract

Using first-principles total energy calculations we investigate the structural, elastic and electronic properties of new hypothetical oP(12)-type phase RuB(2) and OsB(2). The calculations indicate that the oP(12)-type phase RuB(2) and OsB(2) are thermodynamically and mechanically stable. Remarkably, the new phases RuB(2) and OsB(2) are predicted to be semiconductors, and the appearance of band gaps is ascribed to the enhanced B-B covalent hybridization. Compared to metallic oP(6)-type RuB(2) and OsB(2) phases, the new phases possess similar mechanical properties and hardness. The combination of the probability of tunable electronic properties, strong stiffness and high hardness make RuB(2) and OsB(2) attractive and interesting for advanced applications.

Publication types

Research Support, Non-U.S. Gov't