Ab initiocalculations of bismuth properties, including spin–orbit coupling

Bismuth, the heaviest group V semimetal, exhibit strong spin–orbit coupling effects. In the framework of the density functional formalism, we present here an ab initio calculation of the Bismuth band structure, using non-local pseudo-potentials, and including the spin–orbit interaction. The absence of this contribution leads to unrealistic overlaps between the bands close to the Fermi level, while correctly accounting for spin–orbit allows to reproduce quite well the experimental Bismuth Fermi surface. First-principles calculation of several lattice parameters and elastics constants are also reported.