Ab initio calculations of bismuth properties, including spin-orbit coupling
(1988) Physica Scripta : an international journal for experimental and theoretical physics — Vol. 37, n° 5, p. 785-789 (1988)
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- Abstract
- 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.
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Gonze, X., Michenaud, J.-P., & Vigneron, J.-P. (1988). Ab initio calculations of bismuth properties, including spin-orbit coupling. Physica Scripta : an international journal for experimental and theoretical physics, 37(5), 785-789. https://doi.org/10.1088/0031-8949/37/5/022 (Original work published 1988)