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

Figure 2

(a) The total charge density contour (unit in e/angstrom³) for ReB₂. (b) The difference charge density contour (unit in e/angstrom³) for ReB₂. The charge density shown here is the result from GGA calculations. The bonding between Re and B exhibits the strong directionality throughout the plane. Black and grey balls represent Re and B atoms, respectively.

(a)

(b)