Structures, stability, mechanical and electronic properties of α-boron and α*-boron

Abstract

The structures, stability, mechanical and electronic properties of α-boron and a promising metastable boron phase (α*-boron) have been studied by first-principles calculations. α-boron and α*-boron consist of equivalent icosahedra B12 clusters in different connecting configurations of “3S-6D-3S” and “2S-6D-4S”, respectively. The total energy calculations show that α*-boron is less stable than α-boron but more favorable than the well-known β-boron and γ-boron at zero pressure. Both α-boron and α*-boron are confirmed dynamically and mechanically stable. The mechanical and electronic properties of α-boron and α*-boron indicate that they are potential superhard semiconducting phases of element boron.