Lazy electrons in graphene
Lazy electrons in graphene
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DOI：
10.1073/pnas.1908624116
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发表时间：
2019-09-10
影响因子：
11.1
通讯作者：
Heller, Eric J.
中科院分区：
文献类型：
--
作者：
Mohanty, Vaibhav;Heller, Eric J.
在紧束缚近似下，我们数值计算了石墨烯电子态在经典振动原子核存在下的时间演化。在p轨道紧束缚的基础上没有依赖于玻恩-奥本海默近似，尽管我们的近似是“原子绝热的”：基础p轨道被认为是遵循核位置的。我们的计算表明，严格绝热的Born-Oppenheimer近似严重失效。我们发现，非绝热（懒惰的电子反应弱核扭曲）玻恩-奥本海默模型提供了一个更准确的图片，并建议一个广义的多体布洛赫轨道核基组描述电子-声子相互作用的石墨烯。
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.