Atomic structure and Mott nature of the insulating charge density wave phase of 1T-TaS2

Petkov, Valeri; Peralta, Juan E.; Aoun, B.; Ren, Y.

doi:10.1088/1361-648x/ac77cf

Title: Atomic structure and Mott nature of the insulating charge density wave phase of 1T-TaS₂

Journal Article · Thu Jun 23 00:00:00 EDT 2022 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/1361-648x/ac77cf· OSTI ID:1991770

^[1];

^[1]; Aoun, B. ^[2]; Ren, Y. ^[3]

Central Michigan Univ., Mount Pleasant, MI (United States)
Fullrmc Inc., San Antonio, TX (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS); City Univ. of Hong Kong, Kowloon (Hong Kong)

Here, using x-ray pair distribution function (PDF) analysis and computer modeling, we explore structure models for the complex charge density wave (CDW) phases of layered 1T-TaS₂ that both well capture their atomic-level features and are amenable to electronic structure calculations. The models give the most probable position of constituent atoms in terms of 3D repetitive unit cells comprising a minimum number of Ta–S layers. Structure modeling results confirm the emergence of star-of-David (SD) like clusters of Ta atoms in the high-temperature incommensurate (IC) CDW phase and show that, contrary to the suggestions of recent studies, the low-temperature commensurate (C) CDW phase expands upon cooling thus reducing lattice strain. The C-CDW phase is also found to preserve the stacking sequence of Ta–S layers found in the room temperature, nearly commensurate (NC) CDW phase to a large extent. DFT based on the PDF refined model shows that bulk C-CDW 1T-TaS₂ also preserves the insulating state of individual layers of SD clusters, favoring the Mott physics description of the metal-to-insulator (NC-CDW to C-CDW) phase transition in 1T-TaS₂. Our work highlights the importance of using precise crystal structure models in determining the nature of electronic phases in complex materials.

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Research Organization:: Central Michigan Univ., Mount Pleasant, MI (United States); Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0021973; AC02-06CH11357; SC0005027

OSTI ID:: 1991770

Journal Information:: Journal of Physics. Condensed Matter, Vol. 34, Issue 34; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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