Inadequacy of the extrapolation-length method for modeling the interface of a ferroelectric–graphene heterostructure
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- May 09, 2019
- Source ID
- 10.1063/1.5085385
Entities
People
- Anthony N. Caruso
- Michael Richman
- Xianping Li
Organizations
- Office of Naval Research
- University of Missouri–Kansas City