Wannier functions of cumulene: A tight‐binding approach

Abstract

Exponentially localized Wannier functions of cumulene are calculated from the Bloch functions obtained through a tight‐binding approach. Numerical results and discussions are given for the π and σ bands. In the latter case, the single‐band Wannier functions are similar to the orbitals of a diatomic molecule, while the two‐band Wannier functions resemble hybrid atomic orbitals. Contour plot of an sp‐like Wannier function of cumulene.