• 文献标题:   First-principles calculation of gate-tunable ferromagnetism in magic-angle twisted bilayer graphene under pressure
  • 文献类型:   Article
  • 作  者:   CHEN X, LIU SL, FRY JN, CHENG HP
  • 作者关键词:   twisted bilayer graphene, ferromagnetism, gating effect, density functional theory, effective screening medium method
  • 出版物名称:   JOURNAL OF PHYSICSCONDENSED MATTER
  • ISSN:   0953-8984 EI 1361-648X
  • 通讯作者地址:  
  • 被引频次:   1
  • DOI:   10.1088/1361-648X/ac7e9a
  • 出版年:   2022

▎ 摘  要

Magic-angle twisted bilayer graphene (MATBG) is notable as a highly tunable platform for investigating strongly correlated phenomena such as unconventional 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 degrees and simulate how its electronic states evolve when doping level and electric field perpendicular to plane are tuned by gating. Our calculations show that, at doping levels between two electrons and four holes per moire unit cell, a ferromagnetic (FM) solution with spin density localized at AA stacking sites is lower in energy than the nonmagnetic solution. The magnetic moment of this FM state decreases with both electron and hole doping and vanishes at four electrons/holes doped per moire unit cell. Hybridization between the flat bands at the Fermi level and the surrounding dispersive bands can take place at finite doping. On increasing the out-of-plane electric field at zero doping, a transition from the FM state to the nonmagnetic one is seen. An investigation of impurity effects shows that both absorption of O-2 molecules and occurrence of Stone-Wales impurities suppress the FM state, and the mechanisms are understood from our calculations. We also analyze the interlayer bonding character due to flat bands via Wannier functions. Finally, we report trivial band topology of the flat bands in the FM state at a certain doping level.