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Paper

Identification of the Mott insulating CDW state in 1T-TaS2

MPS-Authors
/persons/resource/persons252093

Shin,  D.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

/persons/resource/persons194586

Tancogne-Dejean,  N.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

/persons/resource/persons250865

Zhang,  J.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

/persons/resource/persons22028

Rubio,  A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;
Department of Physics, Ulsan National Institute of Science and Technology (UNIST);
Nano-Bio Spectroscopy Group, Departamento de Fisica de Materiales, Universidad del Pas Vasco;
Center for Computational Quantum Physics (CCQ), The Flatiron Institute;

External Resource

https://arxiv.org/abs/2104.00346
(Preprint)

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2104.00346.pdf
(Preprint), 13MB

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Citation

Shin, D., Tancogne-Dejean, N., Zhang, J., Okyay, M. S., Rubio, A., & Park, N. (2021). Identification of the Mott insulating CDW state in 1T-TaS2.


Cite as: https://hdl.handle.net/21.11116/0000-0008-5233-2
Abstract
We investigate the low-temperature charge-density-wave (CDW) state of bulk TaS2 with a fully self-consistent DFT+U approach, 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.