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

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Figure

Figure 1. Ab initio eigenvalues of the 6p states of the bismuth atom as a function of the spin–orbit strength computed using the FP-LAPW method and using TM and HGH pseudopotentials.
Figure 4. Eigenvalues of the bonding σ 1 /2g , π 1 /2u and π 3 /2u
Figure 5. Coefficients c (i) σ,m of the bonding σ 1 /2g , π 1 /2u and π 3 /2u molecular orbitals and of the antibonding σ 1 /2u , π 1 /2g and π 3 /2g molecular orbitals of the bismuth dimer as a function of the spin–orbit strength

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