Electron correlations rule the phonon-driven instability in single layer TiSe${}_2$

Abstract

We investigate the controversial case of charge-density-wave (CDW) order in single layer 1T-TiSe${}_2$ 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 total phase diagram consists of both commensurate and incommensurate CDW regions, where the latter coincide 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 TiSe${}_2$.

arXiv comment8 pages, 3 figures

References in corpus (57)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Phonons and related properties of extended systems from density-functional perturbation theory
• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Optimized norm-conserving Vanderbilt pseudopotentials
• Electron-phonon interactions from first principles
• Superconductivity in Cu_xTiSe_2
• An exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
• Evidence for an excitonic insulator phase in 1T-TiSe${}_2$
• Controlling many-body states by the electric-field effect in a two-dimensional material
• Signatures of exciton condensation in a transition metal dichalcogenide
• Classification of Charge Density Waves Based on Their Nature
• Hubbard parameters from density-functional perturbation theory
• Fermi Surface Nesting and the Origin of the Charge Density Wave in NbSe${}_2$
• Effect of dimensionality on the charge-density-wave in few-layers 2H-NbSe${}_2$
• Non-thermal separation of electronic and structural orders in a persisting charge density wave
• Charge density wave and superconducting dome in TiSe2 from electron-phonon interaction
• Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
• Semimetal to semimetal charge density wave transition in 1T-TiSe${}_2$
• Breakdown of optical phonons' splitting in two-dimensional materials
• Spontaneous exciton condensation in 1T-TiSe2: a BCS-like approach
• Electron-Phonon Coupling and the Soft Phonon Mode in TiSe${}_2$
• Strong anharmonicity induces quantum melting of charge density wave in 2H-NbSe$\_2$ under pressure
• Emergence of Fermi pockets in an excitonic CDW melted novel superconductor
• Observation of a Charge Density Wave Incommensuration Near the Superconducting Dome in CuxTiSe2
• Charge Order from Orbital-dependent Coupling Evidenced by NbSe${}_2$
• Molecular beam epitaxy growth and scanning tunneling microscopy study of TiSe${}_2$ ultrathin films
• Evolution of the Electronic Structure of 1T-CuxTiSe2
• Ultrafast charge ordering by self-amplified exciton-phonon dynamics in TiSe${}_2$
• Orbital- and $k_z$-selective hybridisation of Se 4p and Ti 3d states in the charge density wave phase of TiSe${}_2$
• Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials
• Quantum and classical mode softening near the charge-density-wave/superconductor transition of Cu${}_x$TiSe${}_2$: Raman spectroscopic studies
• Optical manipulation of electronic dimensionality in a quantum material
• Electronic and vibrational properties of ${\text{TiSe}}_2$ in the charge-density wave phase from first principles
• Critical role of the exchange interaction for the electronic structure and charge-density-wave formation in TiSe2
• Revealing the role of electrons and phonons in the ultrafast recovery of charge density wave correlations in 1$T$-TiSe${}_2$
• Mechanisms of electron-phonon coupling unraveled in momentum and time: The case of soft-phonons in TiSe${}_2$
• Stable charge density wave phase in a 1T-TiSe${}_2$ monolayer
• Manipulating charge-density-wave in monolayer $1T$-TiSe${}_2$ by strain and charge doping: A first-principles investigation
• Reproduction of the charge density wave phase diagram in $1T$-${\mathrm{TiSe}}_2$ exposes its excitonic character
• Ab initio downfolding for electron-phonon coupled systems: constrained density-functional perturbation theory (cDFPT)
• Excitonic and lattice contributions to the charge density wave in 1T-TiSe${}_2$ revealed by a phonon bottleneck
• Impact of Electron-Hole Correlations on the 1T-TiSe2 Electronic Structure
• Ab initio electron-phonon interactions in correlated electron systems
• Exciton-phonon cooperative mechanism of the triple-$q$ charge-density-wave and antiferroelectric electron polarization in TiSe${}_2$
• Fermi surface reconstruction and electron dynamics at the charge-density-wave transition in TiSe2
• Charge-density wave induced by combined electron-electron and electron-phonon interactions in 1$T$-TiSe${}_2$: A variational Monte Carlo study
• Light-induced dimension crossover in 1T-TiSe${}_2$ dictated by excitonic correlations
• On the origin of the anomalous peak in the resistivity of TiSe${}_2$
• Ferroelectric, quantum paraelectric or paraelectric? Calculating the evolution from BaTiO${}_3$ to SrTiO${}_3$ to KTaO${}_3$ using a single-particle quantum-mechanical description of the ions
• Anomalous quantum metal in a 2D crystalline superconductor with intrinsic electronic non-uniformity
• Ab initio phonon self-energies and fluctuation diagnostics of phonon anomalies: Lattice instabilities from Dirac pseudospin physics in transition metal dichalcogenides
• Broken adiabaticity induced by Lifshitz transition in MoS${}_2$ and WS${}_2$ single layers
• Discommensuration-enhanced superconductivity in the charge density wave phases of transition-metal dichalcogenides
• Charge Density Wave Hampers Exciton Condensation in 1T-TiSe${}_2$
• Structurally assisted melting of excitonic correlations in 1T-TiSe2
• Phase Separation in the Vicinity of Fermi Surface Hot Spots
• Metal surface induces strong acoustic plasmons in chemically doped graphene

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