Structural, Elastic, and Electronic Properties of ReB 2 : A First‐Principles Calculation

Abstract

The structural, elastic, and electronic properties of the hard material ReB 2 have been investigated by means of density functional theory. The calculated equilibrium structural parameters of ReB 2 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 ReB 2 might serve as hard conductors.