First-principles calculation of gate-tunable ferromagnetism in magic-angle twisted bilayer graphene under pressure

Abstract

Magic-angle twisted bilayer graphene (MATBG) is notable as a highly tunable platform for investigating strongly correlated phenomena such as high-$T_c$ superconductivity and quantum spin liquids, due to easy control of doping level through gating and sensitive dependence of the magic angle on hydrostatic pressure. Experimental observations of correlated insulating states, unconventional superconductivity and ferromagnetism in MATBG indicate that this system exhibits rich exotic phases. In this work, using density functional theory calculations in conjunction with the effective screening medium method, we find the MATBG under pressure at a twisting angle of $2.88\unicode{xb0}$ and simulate how its electronic states evolve when doping level and out-of-plane electric field are gate-tuned. Our calculations show that, at doping levels between two electrons and four holes per moiré unit cell, a ferromagnetic solution with spin density localized at AA stacking sites is lower in energy than the nonmagnetic solution. The magnetic moment of this ferromagnetic state decreases with both electron and hole doping and vanishes at four electrons/holes doped per moiré unit cell. Hybridization between the flat bands at the Fermi level and the surrounding dispersive bands can take place at finite doping. Moreover, upon increasing the out-of-plane electric field at zero doping, a transition from the ferromagnetic state to the nonmagnetic one is seen. We also analyze the interlayer bonding character due to the flat bands via Wannier functions. Finally, we report trivial band topology of the flat bands in the ferromagnetic state at a certain doping level.