Incommensurate Heterostructures in Momentum Space
arXiv:1708.02320
Abstract
To make the investigation of electronic structure of incommensurate heterostructures computationally tractable, effective alternatives to Bloch theory must be developed. In Massatt2017, we developed and analyzed a real space scheme that exploits spatial ergodicity and near-sightedness. In the present work, we present an analogous scheme formulated in momentum space, which we prove have significant computational advantages in specific incommensurate systems of physical interest, e.g., bilayers of a specified class of materials with small rotation angles. We use our theoretical analysis to obtain estimates for improved rates of convergence with respect to total CPU time for our momentum space method that are confirmed in computational experiments.
References in corpus (6)
- Moire bands in twisted double-layer graphene
- k.p theory for two-dimensional transition metal dichalcogenide semiconductors
- Twistronics: Manipulating the Electronic Properties of Two-dimensional Layered Structures through their Twist Angle
- Electronic Structure Theory of Weakly Interacting Bilayers
- Interlayer interaction in general incommensurate atomic layers
- Generalized Kubo Formulas for the Transport Properties of Incommensurate 2D Atomic Heterostructures