科研之友
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摘要
We discuss how to construct a tight-binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the onsite electron-electron repulsion mixes in higher-energy orbitals. The essential physics is captured by a dynamic Hubbard model with one electronic orbital and an auxiliary spin degree of freedom per site. We point out that this physics can lead to a substantial shift in the position and width of electronic energy bands relative to what is predicted by conventional band-structure calculations.
- 出版日期2014-9-5
