Strain-Induced Charge Density Waves with Emergent Topological States in Monolayer NbSe2

Abstract

Emergence of topological states in strongly correlated systems, particularly two-dimensional (2D) transition-metal dichalcogenides, offers a platform for manipulating electronic properties in quantum materials. However, a comprehensive understanding of the intricate interplay between correlations and topology remains elusive. Here we employ first-principles modeling to reveal two distinct 2x2 charge density wave (CDW) phases in monolayer 1H-NbSe2, which become energetically favorable over the conventional 3x3 CDWs under modest biaxial tensile strain of about 1%. These strain-induced CDW phases coexist with numerous topological states characterized by Z2 topology, high mirror Chern numbers, topological nodal lines, and higher-order topological states, which we have verified rigorously by computing the topological indices and the presence of robust edge states and localized corner states. Remarkably, these topological properties emerge because of the CDW rather than a pre-existing topology in the pristine phase. These results elucidate the interplay between correlations, topology, and geometry in 2D materials and indicate that strain-induced correlation effects can be used to engineer topological states in materials with initially trivial topology. Our findings may be applied in electronics, spintronics, and other advanced quantum devices that require robust and tunable topological states.

References in corpus (31)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Maximally-localized generalized Wannier functions for composite energy bands
• Quantum Spin Hall Effect and Topological Field Effect Transistor in Two-Dimensional Transition Metal Dichalcogenides
• Strongly enhanced charge-density-wave order in monolayer NbSe${}_2$
• Realization of Quantum Spin Hall State in Monolayer 1T'-WTe2
• Topological nodal line semimetals
• Characterization of collective ground states in single-layer NbSe2
• Topological Mott Insulators
• Edge conduction in monolayer WTe2
• Van der Waals heterostructures for spintronics and opto-spintronics
• Computing topological invariants without inversion symmetry
• Strain engineering in semiconducting two-dimensional crystals
• Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
• Ising Superconductivity and Majorana Fermions in Transition Metal Dichalcogenides
• Choreographed entangle dances: topological states of quantum matter
• Imaging Quantum Spin Hall Edges in Monolayer WTe2
• A Charge-Density-Wave Topological Semimetal
• Spectroscopy of bulk and few-layer superconducting NbSe${}_2$ with van der Waals tunnel junctions
• Charge Order from Orbital-dependent Coupling Evidenced by NbSe${}_2$
• Landscape of competing stripe and magnetic phases in cuprates
• Atomic-Scale Strain Manipulation of a Charge Density Wave
• Electronic structure of $2H$-NbSe${}_2$ single-layers in the CDW state
• On the charge and magnetic ordering in monolayer NbSe${}_2$: a first principles study
• Topological Landscape of Competing Charge Density Waves in 2H-NbSe2
• Switching of band inversion and topological surface states by charge density wave
• Strain-induced stripe phase in charge ordered single layer NbSe${}_2$
• Unconventional charge-density-wave gap in monolayer NbS${}_2$
• Band structures and ${\mathbb{Z}}_2$ invariants of two-dimensional transition metal dichalcogenide monolayers from fully-relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals
• Topological Dirac Semimetal Phase in Bismuth Based Anode Materials for Sodium-Ion Batteries
• Atomistic modeling of a superconductor-transition-metal dichalcogenide-superconductor Josephson junction
• Relativistic horizon of interacting Weyl fermions in condensed matter systems

Cited by in corpus (4)

• Tunability of the magnetic properties in Ni intercalated transition metal dichalcogenide NbSe${}_2$
• Gapless Topological Peierls-like instabilities in more than one dimension
• Exchange-Correlation Functionals in 2D Materials: Applications, Challenges, and Limitations
• Giant Kohn anomaly and chiral phonons in the charge density wave phase of 1H-NbSe${}_2$