Details

Autor(en) / Beteiligte

• Shin, Dongbin
• Tancogne-Dejean, Nicolas
• Zhang, Jin
• Okyay, Mahmut Sait
• Rubio, Angel
• Park, Noejung

Titel

Identification of the Mott Insulating Charge Density Wave State in 1T−TaS2

Ist Teil von

• Physical review letters, 2021-05, Vol.126 (19), p.1

Ort / Verlag

College Park: American Physical Society

Erscheinungsjahr

2021

Quelle

American Physical Society

Beschreibungen/Notizen

• 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.