Inadequacy of the extrapolation-length method for modeling the interface of a ferroelectric-graphene heterostructure

摘要: To study a ferroelectric–graphene heterostructure, we employ Ginzburg–Landau–Devonshire theory in conjunction with Kretschmer and Binder's extrapolation-length method for modeling interface lattice relaxation. We rigorously justify selection of model parameters that use to predict the properties system consisting ferroelectric lithium niobate (LiNbO3) (0001) sandwiched between graphene monolayers. By comparing our results those from first-principles density-functional calculations performed by Baeumer et al. [Nat. Commun. 6, 6136 (2015)] equivalent system, demonstrate inadequacy this system. discuss relevance work predicting electrical gating.To gating.