Spin–orbit effects in the bismuth atom and dimer: tight-binding and density functional theorycomparison
(2013) The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical — Vol. 46, p. 95101 (2013)
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- Abstract
- We present a simple tight-binding model for the bismuth atom and dimer whose main feature is the inclusion of the spin–orbit coupling in such a way that it allows the study of several electronic properties as a function of the spin–orbit coupling strength. Density functional theory calculations (norm-conserving and full-potential linearized augmented plane wave) are used to obtain the tight-binding parameters and to check the accuracy of the model. The model is then used to show in a straightforward way that, in the case of the bismuth dimer, the inclusion of the spin–orbit coupling produces a set of molecular orbitals that are a mixture of bonding and non-bonding non-relativistic molecular orbitals, thus weakening the molecular bond.
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Citations
Oliveira, M., & Gonze, X. (2013). Spin–orbit effects in the bismuth atom and dimer: tight-binding and density functional theorycomparison. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 46, 95101. https://doi.org/10.1088/0953-4075/46/9/095101 (Original work published 2013)