File Download
There are no files associated with this item.
SFX Link
- Find it @ UNIST can give you direct access to the published full text of this article. (UNISTARs only)
- Park, Noejung
- Computational Physics & Electronic Structure Lab.
Views & Downloads
Detailed Information
Cited time in 
Cited time in 
Cited time in
Metadata Downloads
Identification of the Mott Insulating Charge Density Wave State in 1T-TaS2
- Author(s)
- Shin, Dongbin, Tancogne-Dejean, Nicolas, Zhang, Jin, Okyay, Mahmut Sait, Rubio, Angel, Park, Noejung
- Issued Date
- 2021-05
- Citation
- PHYSICAL REVIEW LETTERS, v.126, no.19, pp.196406
- Abstract
- We investigate the low-temperature charge density wave (CDW) state of bulk TaS2 with a fully self-consistent density-functional theory with the Hubbard U potential, over which the controversy has remained unresolved regarding the out-of-plane metallic band. By examining the innate structure of the Hubbard U 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.
- Publisher
- AMER PHYSICAL SOC
- ISSN
- 0031-9007
- Keyword
- FUNCTIONAL THEORY, ELECTRON-GAS, HUBBARD-U, LOCALIZATION
Items in Repository are protected by copyright, with all rights reserved, unless otherwise indicated.