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Spin-orbit effects in the bismuth atom and dimer: tight-binding and density functional theory comparison

Authors: M.J.T. Oliveira, X. Gonze

Ref.: J. Phys. B: At. Mol. Opt. Phys. 46, 095101 (2013)

Abstract: We present a simple tight-binding model for the bismuth atom and dimer whose main feature is the inclusion of 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 calculation (norm-conserving and FP-LAPW) 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 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.

DOI: 10.1088/0953-4075/46/9/095101