Metal-insulator transition in transition metal dichalcogenide heterobilayer: accurate treatment of interaction

Abstract

Transition metal dichalcogenide superlattices provide an exciting new platform for exploring and understanding a variety of phases of matter. The moiré continuum Hamiltonian, of two-dimensional jellium in a modulating potential, provides a fundamental model for such systems. Accurate computations with this model are essential for interpreting experimental observations and making predictions for future explorations. In this work, we combine two complementary quantum Monte Carlo (QMC) methods, phaseless auxiliary field quantum Monte Carlo and fixed-phase diffusion Monte Carlo, to study the ground state of this Hamiltonian. We observe a metal-insulator transition between a paramagnetic and a $120^{\circ }$ Néel ordered state as the moiré potential depth and the interaction strength are varied. We find significant differences from existing results by Hartree-Fock and exact diagonalization studies. In addition, we benchmark density-functional theory, and suggest an optimal hybrid functional which best approximates our QMC results.

arXiv comment7 pages, 4 figures. Added supplementary materials

References in corpus (57)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Optical detection of Mott and generalized Wigner crystal states in WSe2/WS2 moiré superlattices
• Magic continuum in twisted bilayer WSe2
• Hubbard model physics in transition metal dichalcogenide moiré bands
• Atomic and electronic reconstruction at van der Waals interface in twisted bilayer graphene
• Abundance of correlated insulating states at fractional fillings of WSe${}_2$/WS${}_2$ moiré superlattices
• Libxc: a library of exchange and correlation functionals for density functional theory
• Solutions of the Two Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms
• Correlation energy and spin polarization in the 2D electron gas
• Twist-averaged Boundary Conditions in Continuum Quantum Monte Carlo
• Quantum Monte Carlo method using phase-free random walks with Slater determinants
• Continuous Mott transition in semiconductor moiré superlattices
• Correlated Insulating States at Fractional Fillings of the WS2/WSe2 Moiré Lattice
• Quantum Criticality in Twisted Transition Metal Dichalcogenides
• Theory of optical absorption by interlayer excitons in transition metal dichalcogenide heterobilayers
• Ab-Initio Theory of Moiré Superlattice Bands in Layered Two-Dimensional Materials
• QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
• Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods
• Stripe phases in WSe2/WS2 moiré superlattices
• The Finite Size Error in Many-body Simulations with long-Ranged Interactions
• Deep moiré potentials in twisted transition metal dichalcogenide bilayers
• Imaging moiré flat bands in 3D reconstructed WSe2/WS2 superlattices
• $\Gamma$-Valley Transition-Metal-Dichalcogenide Moirè Bands
• Band topology, Hubbard model, Heisenberg model, and Dzyaloshinskii-Moriya interaction in twisted bilayer WSe${}_2$
• Phase Diagram of the Low-Density Two-Dimensional Homogeneous Electron Gas
• Moiré quantum chemistry: charge transfer in transition metal dichalcogenide superlattices
• QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo
• Gate-tunable heavy fermions in a moiré Kondo lattice
• Theory of Finite Size Effects for Electronic Quantum Monte Carlo Calculations of Liquids and Solids
• Moiré metrology of energy landscapes in van der Waals heterostructures
• Ground-state properties of the hydrogen chain: insulator-to-metal transition, dimerization, and magnetic phases
• Direct comparison of many-body methods for realistic electronic Hamiltonians
• Generalized Wigner crystallization in moiré materials
• Exchange Frequencies in the 2d Wigner crystal
• Quantum Monte Carlo method for the ground state of many-boson systems
• Some Recent Developments in Auxiliary-Field Quantum Monte Carlo for Real Materials
• Non-local interactions in moiré Hubbard systems
• Frustrated magnetic interactions in a Wigner-Mott insulator
• Metal-insulator transition in transition metal dichalcogenide heterobilayer moiré superlattices
• Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting
• Chiral Kondo Lattice in Doped MoTe${}_2$/WSe${}_2$ Bilayers
• Renormalization factor and effective mass of the two-dimensional electron gas
• Itinerant spin polaron and metallic ferromagnetism in semiconductor moiré superlattices
• Tunable spin and valley excitations of correlated insulators in $\Gamma$-valley moiré bands
• Dielectric catastrophe at the Mott and Wigner transitions in a moiré superlattice
• Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Unit
• Twistronics of Janus transition metal dichalcogenide bilayers
• Quantum Phases of Transition Metal Dichalcogenide Moiré Systems
• Disorder induced 2D metal-insulator transition in moiré transition metal dichalcogenide multilayers
• Quantum Monte Carlo with Variable Spins
• Direct STM Measurements of R- and H-type Twisted MoSe2/WSe2 Heterostructures
• Lattice reconstruction in MoSe${}_2$-WSe${}_2$ heterobilayers synthesized by chemical vapor deposition
• Disorder-dominated quantum criticality in moiré bilayers
• Quantum Monte Carlo Compton profiles of solid and liquid lithium
• Continuous Mott transition in moiré semiconductors: role of long-wavelength inhomogeneities
• Quantum Monte Carlo with variable spins: fixed-phase and fixed-node approximations

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• Nematic metal in a multi-valley electron gas: Variational Monte Carlo analysis and application to AlAs
• Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
• Ferromagnetic semimetal and charge-density wave phases of interacting electrons in a honeycomb moiré potential
• Topological Kondo semimetals emulated in hetero-bilayer transition metal dichalcogenides
• The two-dimensional homogeneous electron gas with symmetric dual-gate screening: exchange-correlation functional and other ground-state properties
• Origin and stability of generalized Wigner crystallinity in triangular moiré systems
• Accelerating ground-state auxiliary-field quantum Monte Carlo simulations by delayed update and block force-bias update
• Moiré excitons in generalized Wigner crystals
• Study of the triangular-lattice Hubbard model with constrained-path quantum Monte Carlo
• Magnetism from multiparticle ring exchange in moiré Wigner crystals
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