Gonze, Xavier
[UCL]
Michenaud, Jean-Pierre
[UCL]
Vigneron, Jean-Pol
[FUNDP]
Bismuth, the heaviest group V semimetal, exhibit strong spin-orbit coupling effects. In the framework of the density functional formalism, the authors present 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 the experimental bismuth Fermi surface results to be reproduced. First-principles calculation of several lattice parameters and elastic constants are also reported.
Bibliographic reference |
Gonze, Xavier ; Michenaud, Jean-Pierre ; Vigneron, Jean-Pol. Ab initio calculations of bismuth properties, including spin-orbit coupling. In: Physica Scripta : an international journal for experimental and theoretical physics, Vol. 37, no. 5, p. 785-789 (1988) |
Permanent URL |
http://hdl.handle.net/2078.1/66359 |