Electron correlations rule the phonon-driven instability in single-layer TiSe2

Novko, Dino; Torbatian, Zahra; Lončarić, Ivor (2022) Electron correlations rule the phonon-driven instability in single-layer TiSe2. Physical Review B, 106 (24). ISSN 2469-9950

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Abstract

We investigate the controversial case of the charge-density-wave (CDW) order in single-layer 1T-TiSe2 by employing the density functional perturbation theory with on-site Hubbard interactions. The results emphasize the crucial role of electron correlations via Hubbard corrections in order to capture the accurate electronic structure, low- and high-temperature limits of the CDW phonon mode, and temperature-charge phase diagram. We show, in close agreement with the experiments, that the total phase diagram consists of both commensurate and incommensurate CDW regions, where the latter coincides with the superconductive phase and might be instrumental for its formation. In addition to the established roles of quantum lattice fluctuations and excitonic interactions, our analysis emphasizes the overlooked crucial role of the momentum-dependent electron-phonon coupling and electron correlations for the CDW phase transition in single-layer TiSe2.

Item Type:	Article
Uncontrolled Keywords:	electron correlations; CDW; TiSe2
Subjects:	NATURAL SCIENCES > Physics
Divisions:	Theoretical Physics Division
Projects:	Project title Project leader Project code Project type Istraživanje fononski posredovanih procesa u kvazi-dvodimenzionalnim materijalima-SyPhonAss_Q2D Dino Novko UIP-2019-04-6869 HRZZ Potpora vrhunskim istraživanjima Centra izvrsnosti za napredne materijale i senzore- Mile Ivanda; Milko Jakšić; Mario Stipčević; Marko Kralj KK.01.1.1.01.0001 EK
Depositing User:	Lorena Palameta
Date Deposited:	14 Jul 2026 09:18
URI:	https://fulir.irb.hr:/id/eprint/12053
DOI:	10.1103/physrevb.106.245108

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