Pressure-induced metallization in solid boron

Abstract

Different phases of solid boron under high pressure are studied by first principles calculations. The $\alpha$-B${}_{12}$ structure is found to be stable up to 270 GPa. Its semiconductor band gap (1.72 eV) decreases continuously to zero around 160 GPa, where the material transforms to a weak metal. The metallicity, as measured by the density of states at the Fermi level, enhances as the pressure is further increased. The pressure-induced metallization can be attributed to the enhanced boron-boron interactions that cause bands overlap. These results are consist with the recently observed metallization and the associated superconductivity of bulk boron under high pressure (M.I.Eremets et al, Science{\bf 293}, 272(2001)).

14 pages, 5 figures

Cited by in corpus (4)

• Pressure-induced Superconductivity in Crystalline Boron Nanowires
• New ab initio approach for high pressure systems with application to a new high-pressure phase for boron: perturbative momentum-space potentials
• Phase transition and enhanced hardness of LaB4 under pressure
• Metal-insulator transitions in tetrahedral semiconductors under lattice change