Within a tight-binding approximation, we numerically determine the time evolution of graphene electronic states in the presence of classically vibrating nuclei. There is no reliance on the Born–Oppenheimer approximation within the p-orbital tight-binding basis, although our approximation is “atomically adiabatic”: the basis p-orbitals are taken to follow nuclear positions. Our calculations show that the strict adiabatic Born–Oppenheimer approximation fails badly. We find that a diabatic (lazy electrons responding weakly to nuclear distortions) Born–Oppenheimer model provides a much more accurate picture and suggests a generalized many-body Bloch orbital-nuclear basis set for describing electron–phonon interactions in graphene.
CITATION STYLE
Mohanty, V., & Heller, E. J. (2019). Lazy electrons in graphene. Proceedings of the National Academy of Sciences of the United States of America, 116(37), 18316–18321. https://doi.org/10.1073/pnas.1908624116
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