Lazy electrons in graphene.

Proc Natl Acad Sci U S A

Department of Physics, Harvard University, Cambridge, MA 02138;

Published: September 2019

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.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6744868PMC
http://dx.doi.org/10.1073/pnas.1908624116DOI Listing

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