Stable charge density wave phase in a 1T-TiSe${}_2$ monolayer

Abstract

Charge density wave (CDW) phases are symmetry-reduced states of matter in which a periodic modulation of the electronic charge frequently leads to drastic changes of the electronic spectrum, including the emergence of energy gaps. We analyze the CDW state in a 1T-TiSe${}_2$ monolayer within a density functional theory framework and show that, similarly to its bulk counterpart, the monolayer is unstable towards a commensurate $2\times 2$ periodic lattice distortion (PLD) and CDW at low temperatures. Analysis of the electron and phonon spectrum establishes the PLD as the stable $T=0$ K configuration with a narrow bandgap, whereas the undistorted and semi-metalic state is stable only above a threshold temperature. The lattice distortions as well as the unfolded and reconstructed band structure in the CDW phase agree well with experimental results. We also address evidence in our results for the role of electron-electron interactions in the CDW instability of 1T-TiSe${}_2$ monolayers.

5 pages, 4 figures

References in corpus (12)

• Two Dimensional Atomic Crystals
• 2D materials and van der Waals heterostructures
• Gate-tunable Phase Transitions in 1T-TaS${}_2$
• Fermi surface nesting and the origin of Charge Density Waves in metals
• Evidence for an excitonic insulator phase in 1T-TiSe${}_2$
• Controlling many-body states by the electric-field effect in a two-dimensional material
• Classification of Charge Density Waves Based on Their Nature
• Unfolding spinor wavefunctions and expectation values of general operators: Introducing the unfolding-density operator
• Unfolding first-principles band structures
• Spontaneous exciton condensation in 1T-TiSe2: a BCS-like approach
• Molecular beam epitaxy growth and scanning tunneling microscopy study of TiSe${}_2$ ultrathin films
• Electronic correlations stabilizing time-reversal broken chiral superconductivity in single-trilayer TiSe${}_2$

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• Optical amplification in a CDW-phase of a quasi-two dimensional material
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• Examining Experimental Raman Mode Behavior in Mono- and Bi-layer 2H-TaSe${}_2$ via Density Functional Theory