General Electronic Structure Calculation Method for Twisted Systems

Abstract

In recent years, two-dimensional twisted systems have gained increasing attention. However, the calculation of electronic structures in twisted material has remained a challenge. To address this, we have developed a general computational methodology that can generate twisted geometries starting from monolayer structure and obtain the precisely relaxed twisted structure through a machine learning-based method. Then the electronic structure properties of the twisted material are calculated using tight-Binding (TB) and continuum model methods, thus the entire process requires minimal computational resources. In this paper, we first introduce the theoretical methods for generating twisted structures and computing their electronic properties. We then provide calculations and brief analyses of the electronic structure properties for several typical two-dimensional materials with different characteristics. This work serves as a solid foundation for researchers interested in studying twisted systems.

13 pages, 14 figures

References in corpus (50)

• Electric Field Effect in Atomically Thin Carbon Films
• Atomically thin MoS2: A new direct-gap semiconductor
• Black phosphorus field-effect transistors
• Magic-angle graphene superlattices: a new platform for unconventional superconductivity
• Boron nitride substrates for high-quality graphene electronics
• Correlated Insulator Behaviour at Half-Filling in Magic Angle Graphene Superlattices
• Moire bands in twisted double-layer graphene
• Two-Dimensional Material Nanophotonics
• Tuning superconductivity in twisted bilayer graphene
• DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics
• Superconductors, Orbital Magnets, and Correlated States in Magic Angle Bilayer Graphene
• Graphene bilayer with a twist: electronic structure
• Intrinsic quantized anomalous Hall effect in a moiré heterostructure
• Moiré Excitons in Van der Waals Heterostructures
• Flat Bands in Slightly Twisted Bilayer Graphene
• Origin of Magic Angles in Twisted Bilayer Graphene
• Topological insulators in twisted transition metal dichalcogenide homobilayers
• Signatures of Fractional Quantum Anomalous Hall States in Twisted MoTe2 Bilayer
• Spectroscopic signatures of many-body correlations in magic angle twisted bilayer graphene
• Continuum Model of the Twisted Bilayer
• Lattice relaxation and energy band modulation in twisted bilayer graphenes
• Maximally-localized Wannier orbitals and the extended Hubbard model for the twisted bilayer graphene
• Optical Absorption in Twisted Bilayer Graphene
• Theory of phonon-mediated superconductivity in twisted bilayer graphene
• Electronic structure of turbostratic graphene
• Atomic reconstruction in twisted bilayers of transition metal dichalcogenides
• Faithful Tight-binding Models and Fragile Topology of Magic-angle Bilayer Graphene
• Failure of Nielsen-Ninomiya theorem and fragile topology in two-dimensional systems with space-time inversion symmetry: application to twisted bilayer graphene at magic angle
• Continuous Mott transition in semiconductor moiré superlattices
• Charge-polarized interfacial superlattices in marginally twisted hexagonal boron nitride
• An exact continuum model for low-energy electronic states of twisted bilayer graphene
• Chiral SDW and d + id superconductivity in the magic-angle twisted bilayer-graphene
• Ab-Initio Theory of Moiré Superlattice Bands in Layered Two-Dimensional Materials
• Deep moiré potentials in twisted transition metal dichalcogenide bilayers
• Superconductivity in twisted bilayer WSe${}_2$
• Twisted Magnetic Van der Waals Bilayers: An Ideal Platform for Altermagnetism
• Observation of topological flat bands in the kagome semiconductor Nb${}_3$Cl${}_8$
• Twist-angle dependence of the proximity spin-orbit coupling in graphene on transition-metal dichalcogenides
• Tunable Layer Circular Photogalvanic Effect in Twisted Bilayers
• Topological flat bands in twisted trilayer graphene
• Maximally Localized Wannier Orbitals, Interaction Models and Fractional Quantum Anomalous Hall Effect in Twisted Bilayer MoTe2
• Twists and The Electronic Structure of Graphitic Materials
• Anomalous Hall effect, magneto-optical properties, and nonlinear optical properties of twisted graphene systems
• Flat band in twisted bilayer Bravais lattices
• Phonons in magic-angle twisted bilayer graphene
• $\text{Ab initio}$ four-band Wannier tight-binding model for generic twisted graphene systems
• Lattice distortions, moiré phonons, and relaxed electronic band structures in magic-angle twisted bilayer graphene
• Twisted bilayer BC${}_3$: Valley interlocked anisotropic flat bands
• Stable Higher-Order Topological Dirac Semimetals with ${\mathbb{Z}}_2$ Monopole Charge in Alternating-twisted Multilayer Graphenes and beyond
• Generation of isolated flat bands with tunable numbers through Moiré engineering

Cited by in corpus (5)

• MoireStudio: A Universal Twisted Electronic Structure Calculation Package
• Review of the tight-binding method applicable to the properties of moiré superlattices
• Relaxation and Its Effects on Electronic Structure in Twisted Systems: An Analytical Perspective
• Scanning gate microscopy probing of anisotropic electron flow in a two dimensional electron gas at the (110) ${\mathrm{LaAlO}}_3/{\mathrm{SrTiO}}_3$ interface: A theoretical investigation
• Pressure-Tunable Generalized Wigner Crystal and Fractional Chern Insulator in twisted MoTe${}_2$