Year: 2002
Type: article
Abstract: Different phases of solid boron under high pressure are studied by first principles calculations. The $\ensuremath{\alpha}\ensuremath{-}{\mathrm{B}}_{12}$ 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 band overlap. Limited calculations on $\ensuremath{\beta}$ boron indicate a similar trend of gap closure.
Authors: Jijun Zhao, Jian Ping Lu
Institution: University of North Carolina at Chapel Hill
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1995600697