Abstract

Rhombohedral or ABC stacked multilayer graphene hosts a correlated magnetic ground state at charge neutrality, making it one of the simplest systems to investigate strong electronic correlations. We investigate this ground state in multilayer graphene structures using the Hubbard model in a distance dependent Slater-Koster tight binding framework. We show that by using a universal Hubbard-U term, we can accurately capture the spin polarization predicted by hybrid density functional theory calculations for both hexagonal (ABA) and rhombohedral (ABC) stackings. Using this U value, we calculate the magnetic moments of 3-8 layers of ABC and ABA graphene multilayers. We demonstrate that the structure and magnitude of these magnetic moments are robust when heterostructures are built from varying numbers of ABC and ABA multilayers. By applying different types of mechanical distortions, we study the behaviour of the magnetism in graphene systems under uniaxial strain and pressure. Our results establish a computationally efficient framework to investigate correlation-driven magnetism across arbitrary stacking configurations of graphite polytypes.

Abstract

Rhombohedral or ABC stacked multilayer graphene hosts a correlated magnetic ground state at charge neutrality, making it one of the simplest systems to investigate strong electronic correlations. We investigate this ground state in multilayer graphene structures using the Hubbard model in a distance dependent Slater-Koster tight binding framework. We show that by using a universal Hubbard-U term, we can accurately capture the spin polarization predicted by hybrid density functional theory calculations for both hexagonal (ABA) and rhombohedral (ABC) stackings. Using this U value, we calculate the magnetic moments of 3-8 layers of ABC and ABA graphene multilayers. We demonstrate that the structure and magnitude of these magnetic moments are robust when heterostructures are built from varying numbers of ABC and ABA multilayers. By applying different types of mechanical distortions, we study the behaviour of the magnetism in graphene systems under uniaxial strain and pressure. Our results establish a computationally efficient framework to investigate correlation-driven magnetism across arbitrary stacking configurations of graphite polytypes.

Abstract

Rhombohedral or ABC stacked multilayer graphene hosts a correlated magnetic ground state at charge neutrality, making it one of the simplest systems to investigate strong electronic correlations. We investigate this ground state in multilayer graphene structures using the Hubbard model in a distance dependent Slater-Koster tight binding framework. We show that by using a universal Hubbard-U term, we can accurately capture the spin polarization predicted by hybrid density functional theory calculations for both hexagonal (ABA) and rhombohedral (ABC) stackings. Using this U value, we calculate the magnetic moments of 3-8 layers of ABC and ABA graphene multilayers. We demonstrate that the structure and magnitude of these magnetic moments are robust when heterostructures are built from varying numbers of ABC and ABA multilayers. By applying different types of mechanical distortions, we study the behaviour of the magnetism in graphene systems under uniaxial strain and pressure. Our results establish a computationally efficient framework to investigate correlation-driven magnetism across arbitrary stacking configurations of graphite polytypes.

Abstract

Rhombohedral or ABC stacked multilayer graphene hosts a correlated magnetic ground state at charge neutrality, making it one of the simplest systems to investigate strong electronic correlations. We investigate this ground state in multilayer graphene structures using the Hubbard model in a distance dependent Slater-Koster tight binding framework. We show that by using a universal Hubbard-U term, we can accurately capture the spin polarization predicted by hybrid density functional theory calculations for both hexagonal (ABA) and rhombohedral (ABC) stackings. Using this U value, we calculate the magnetic moments of 3-8 layers of ABC and ABA graphene multilayers. We demonstrate that the structure and magnitude of these magnetic moments are robust when heterostructures are built from varying numbers of ABC and ABA multilayers. By applying different types of mechanical distortions, we study the behaviour of the magnetism in graphene systems under uniaxial strain and pressure. Our results establish a computationally efficient framework to investigate correlation-driven magnetism across arbitrary stacking configurations of graphite polytypes.