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

Michael S. Richman, Xianping Li, A. N. Caruso

Research output: Contribution to journalArticlepeer-review

Abstract

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 a selection of model parameters that we use to predict the properties of a system consisting of the ferroelectric lithium niobate (LiNbO3) (0001) sandwiched between graphene monolayers. By comparing our results to those from first-principles density-functional theory calculations performed by Baeumer et al. [Nat. Commun. 6, 6136 (2015)] for the equivalent system, we demonstrate the inadequacy of the extrapolation-length method for modeling this system. We discuss the relevance of our work to predicting electrical gating.

Original languageEnglish (US)
Article number184103
JournalJournal of Applied Physics
Volume125
Issue number18
DOIs
StatePublished - May 14 2019
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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