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

Micael J.T. Oliveira, Xavier Gonze

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

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.

Original languageEnglish
Article number095101
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Volume46
Issue number9
DOIs
Publication statusPublished - 14 May 2013
Externally publishedYes

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