Research paperComputational DFTTheoreticalExchange and spin-orbit proximity driven topological and transport phenomena in twisted graphene/CrI₃ heterostructuresM. Jafari, M. Gmitra, A. DyrdałarXiv preprint·2025·10.1038/s42254-025-00818-4·arXiv:2509.11670AbstractWe present results of comprehensive first-principles and kp-method studies of electronic, magnetic, and topological properties of graphene on a monolayer of CrI3. First, we identify a twist angle between the graphene and CrI3, that positions the graphene Dirac cones within the bandgap of CrI3. Then, we derive the low-energy effective Hamiltonian describing electronic properties of graphene Dirac cones. Subsequently, we examine anomalous and valley Hall conductivity and discuss possible topological phase transition from a quantum anomalous Hall insulator to a trivial insulating state, concomitant a change in the magnetic ground state of CrI3. These findings highlight the potential of strain engineering in two-dimensional van der Waals heterostructures for controlling topological and magnetic phases.Read more
Untwisted graphene/CrI₃ heterostructure modeled in a commensurate supercell.6 propertiesSimulated Supercell DftCStudied MaterialCrI₃Studied MaterialExpand
Twisted graphene/CrI₃ heterostructure with graphene rotated by 10.89° relative to CrI₃ in a commensurate supercell.6 propertiesSimulated Supercell DftCStudied MaterialCrI₃Studied MaterialExpand
Research paperComputational DFTTheoreticalExchange and spin-orbit proximity driven topological and transport phenomena in twisted graphene/CrI₃ heterostructuresM. Jafari, M. Gmitra, A. DyrdałarXiv preprint·2025·10.1038/s42254-025-00818-4·arXiv:2509.11670AbstractWe present results of comprehensive first-principles and kp-method studies of electronic, magnetic, and topological properties of graphene on a monolayer of CrI3. First, we identify a twist angle between the graphene and CrI3, that positions the graphene Dirac cones within the bandgap of CrI3. Then, we derive the low-energy effective Hamiltonian describing electronic properties of graphene Dirac cones. Subsequently, we examine anomalous and valley Hall conductivity and discuss possible topological phase transition from a quantum anomalous Hall insulator to a trivial insulating state, concomitant a change in the magnetic ground state of CrI3. These findings highlight the potential of strain engineering in two-dimensional van der Waals heterostructures for controlling topological and magnetic phases.Read more
Untwisted graphene/CrI₃ heterostructure modeled in a commensurate supercell.6 propertiesSimulated Supercell DftCStudied MaterialCrI₃Studied MaterialExpand
Twisted graphene/CrI₃ heterostructure with graphene rotated by 10.89° relative to CrI₃ in a commensurate supercell.6 propertiesSimulated Supercell DftCStudied MaterialCrI₃Studied MaterialExpand
Research paperComputational DFTTheoreticalExchange and spin-orbit proximity driven topological and transport phenomena in twisted graphene/CrI₃ heterostructuresM. Jafari, M. Gmitra, A. DyrdałarXiv preprint·2025·10.1038/s42254-025-00818-4·arXiv:2509.11670AbstractWe present results of comprehensive first-principles and kp-method studies of electronic, magnetic, and topological properties of graphene on a monolayer of CrI3. First, we identify a twist angle between the graphene and CrI3, that positions the graphene Dirac cones within the bandgap of CrI3. Then, we derive the low-energy effective Hamiltonian describing electronic properties of graphene Dirac cones. Subsequently, we examine anomalous and valley Hall conductivity and discuss possible topological phase transition from a quantum anomalous Hall insulator to a trivial insulating state, concomitant a change in the magnetic ground state of CrI3. These findings highlight the potential of strain engineering in two-dimensional van der Waals heterostructures for controlling topological and magnetic phases.Read more
Untwisted graphene/CrI₃ heterostructure modeled in a commensurate supercell.6 propertiesSimulated Supercell DftCStudied MaterialCrI₃Studied MaterialExpand
Twisted graphene/CrI₃ heterostructure with graphene rotated by 10.89° relative to CrI₃ in a commensurate supercell.6 propertiesSimulated Supercell DftCStudied MaterialCrI₃Studied MaterialExpand
Research paperComputational DFTTheoreticalExchange and spin-orbit proximity driven topological and transport phenomena in twisted graphene/CrI₃ heterostructuresM. Jafari, M. Gmitra, A. DyrdałarXiv preprint·2025·10.1038/s42254-025-00818-4·arXiv:2509.11670AbstractWe present results of comprehensive first-principles and kp-method studies of electronic, magnetic, and topological properties of graphene on a monolayer of CrI3. First, we identify a twist angle between the graphene and CrI3, that positions the graphene Dirac cones within the bandgap of CrI3. Then, we derive the low-energy effective Hamiltonian describing electronic properties of graphene Dirac cones. Subsequently, we examine anomalous and valley Hall conductivity and discuss possible topological phase transition from a quantum anomalous Hall insulator to a trivial insulating state, concomitant a change in the magnetic ground state of CrI3. These findings highlight the potential of strain engineering in two-dimensional van der Waals heterostructures for controlling topological and magnetic phases.Read more
Untwisted graphene/CrI₃ heterostructure modeled in a commensurate supercell.6 propertiesSimulated Supercell DftCStudied MaterialCrI₃Studied MaterialExpand
Twisted graphene/CrI₃ heterostructure with graphene rotated by 10.89° relative to CrI₃ in a commensurate supercell.6 propertiesSimulated Supercell DftCStudied MaterialCrI₃Studied MaterialExpand