Table of Contents
Research Letters in Physics
Volume 2008 (2008), Article ID 293517, 5 pages
http://dx.doi.org/10.1155/2008/293517
Research Letter

Structural, Elastic, and Electronic Properties of ReB2: A First-Principles Calculation

School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China

Received 23 September 2007; Accepted 16 December 2007

Academic Editor: Wai-Yim Ching

Copyright © 2008 Run Long et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The structural, elastic, and electronic properties of the hard material ReB2 have been investigated by means of density functional theory. The calculated equilibrium structural parameters of ReB2 are in agreement with the experimental results. Our result of bulk modulus shows that it is a low compressible material. Furthermore, the elastic anisotropy is discussed by investigating the elastic stiffness constants. The charge density and the electronic properties indicate that the covalent bonding of Re-B and B-B plays an important role in formation of a hard material. The good metallicity and hardness of ReB2 might serve as hard conductors.