Abstract
We investigate the low-temperature charge density wave (CDW) state of bulk with a fully self-consistent density-functional theory with the Hubbard potential, over which the controversy has remained unresolved regarding the out-of-plane metallic band. By examining the innate structure of the Hubbard potential, we reveal that the conventional use of atomic-orbital basis could seriously misevaluate the electron correlation in the CDW state. By adopting a generalized basis, covering the whole David star, we successfully reproduce the Mott insulating nature with the layer-by-layer antiferromagnetic order. Similar consideration should be applied for description of the electron correlation in molecular solid.
- Received 2 December 2020
- Accepted 15 April 2021
DOI:https://doi.org/10.1103/PhysRevLett.126.196406
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