Charge-density-wave phase, mottness and ferromagnetism in monolayer $1T$-NbSe${}_2$

Abstract

The recently investigated $1T$-polymorph of monolayer NbSe${}_2$ revealed an insulating behaviour suggesting a star-of-David phase with $\sqrt{13}\times \sqrt{13}$ periodicity associated with a Mott insulator, reminiscent of $1T$-TaS${}_2$. In this work, we examine this novel two-dimensional material from first principles. We find an instability towards the formation of an incommensurate charge-density-wave (CDW) and establish the star-of-David phase as the most stable commensurate CDW. The mottness in the star-of-David phase is confirmed and studied at various levels of theory: the spin-polarized generalized gradient approximation (GGA) and its extension involving the on-site Coulomb repulsion (GGA+$U$), as well as the dynamical mean-field theory (DMFT). Finally, we estimate Heisenberg exchange couplings in this material and find a weak nearest-neighbour ferromagnetic coupling, at odds with most Mott insulators. We point out the close resemblance between this star-of-David phase and flat-band ferromagnetism models.

References in corpus (32)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Two Dimensional Atomic Crystals
• Phonons and related properties of extended systems from density-functional perturbation theory
• Maximally-localized generalized Wannier functions for composite energy bands
• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Maximally localized Wannier functions: Theory and applications
• Type-II Weyl Semimetals
• Quantum Spin Hall Effect and Topological Field Effect Transistor in Two-Dimensional Transition Metal Dichalcogenides
• Continuous-time Monte Carlo methods for quantum impurity models
• Thermal Contraction and Disordering of the Al(110) Surface
• Evidence of Ising pairing in superconducting NbSe${}_2$ atomic layers
• Two Dimensional Ising Superconductivity in Gated MoS${}_2$
• Fermi surface nesting and the origin of Charge Density Waves in metals
• Superconductivity protected by spin-valley locking in ion-gated MoS2
• CDW, Superconductivity and Anomalous Metallic Behavior in 2D Transition Metal Dichalcogenides
• From Nagaoka's ferromagnetism to flat-band ferromagnetism and beyond: An introduction to ferromagnetism in the Hubbard model
• Classification of Charge Density Waves Based on Their Nature
• Ferromagnetism in the Hubbard Model-- Examples from Models with Degenerate Single-Electron Ground States
• Is 1T-TaS${}_2$ a 40 year old quantum spin liquid?
• Orbital textures and charge density waves in transition metal dichalcogenides
• Spin liquid nature in the Heisenberg $J_1$-$J_2$ triangular antiferromagnet
• Ferromagnetism in the Mott insulator Ba2NaOsO6
• Possible Topological Superconducting Phases of MoS${}_2$
• Three Dimensional Metallic and Two Dimensional Insulating Behavior in Tantalum Dichalcogenides
• Gapless excitations in the ground state of 1T-TaS${}_2$
• Phonon-assisted magnetic Mott-insulating state in the charge density wave phase of single-layer 1TNbSe2
• Kinetic ferromagnetism on a kagome lattice
• Ferromagnetism in multi--band Hubbard models: From weak to strong Coulomb repulsion
• Stability of ferromagnetism in the Hubbard model on the kagomé lattice
• Point defects in the 1$T^{\prime }$ and 2$H$ phases of single-layer MoS${}_2$: A comparative first-principles study
• Orbital density wave order and electronic correlation driven insulating 1T-TaS2 monolayer
• Quasi one-dimensional metallic band dispersion in the commensurate charge density wave of $1T$-TaS${}_2$

Cited by in corpus (15)

• Monolayer 1T-NbSe2 as a 2D correlated magnetic insulator
• Direct identification of Mott Hubbard band pattern beyond charge density wave superlattice in monolayer 1T-NbSe2
• Phonon-assisted magnetic Mott-insulating state in the charge density wave phase of single-layer 1TNbSe2
• Charge density wave instability and pressure-induced superconductivity in bulk 1T-NbS2
• Charge density wave and spin $1/2$ insulating state in single layer 1T-NbS${}_2$
• Excitonic effects in two-dimensional TiSe${}_2$ from hybrid density functional theory
• Mott phase in a van der Waals transition-metal halide at single layer limit
• $\text{Ab initio}$ theory of magnetism in two-dimensional $1T$-TaS${}_2$
• Unidirectional Kondo scattering in layered NbS2
• A Unified Picture of Lattice Instabilities in Metallic Transition Metal Dichalcogenides
• Controllable phase transitions between multiple charge density waves in monolayer 1T-VSe${}_2$ via doping and strain engineering
• Controlling magnetic frustration in 1T-TaS${}_2$ via Coulomb engineered long-range interactions
• Origin of the charge density wave state in BaFe${}_2$Al${}_9$
• Comment on "Identification of the Mott Insulating Charge Density Wave State in $1T$-TaS${}_2$"
• Triplet resonating valence bond theory and transition metal chalcogenides