• 文献标题:   Lazy electrons in graphene
  • 文献类型:   Article
  • 作  者:   MOHANTY V, HELLER EJ
  • 作者关键词:   graphene, timedependent quantum mechanic, nonadiabatic dynamic, tightbinding, bornoppenheimer approximation
  • 出版物名称:   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
  • ISSN:   0027-8424
  • 通讯作者地址:   Harvard Univ
  • 被引频次:   0
  • DOI:   10.1073/pnas.1908624116
  • 出版年:   2019

▎ 摘  要

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.