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Incommensurate heterostructures in momentum space
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Massatt, D., Carr, S., Luskin, M. and Ortner, Christoph (2018) Incommensurate heterostructures in momentum space. Multiscale Modelling and Simulation : A SIAM Interdisciplinary Journal , 16 (1). pp. 429-451. doi:10.1137/17M1141035
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Official URL: https://doi.org/10.1137/17M1141035
Abstract
To make the investigation of electronic structure of incommensurate heterostructures computationally tractable, effective alternatives to Bloch theory must be developed. In [Multiscale Model. Simul., 15(2017), pp. 476--499] 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 has 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.
| Item Type: | Journal Article | |||||||||||||||
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| Subjects: | T Technology > TK Electrical engineering. Electronics Nuclear engineering | |||||||||||||||
| Divisions: | Faculty of Science > Mathematics | |||||||||||||||
| Library of Congress Subject Headings (LCSH): | Heterostructures -- Mathematical models | |||||||||||||||
| Journal or Publication Title: | Multiscale Modelling and Simulation : A SIAM Interdisciplinary Journal | |||||||||||||||
| Publisher: | SIAM | |||||||||||||||
| ISSN: | 1540-3459 | |||||||||||||||
| Official Date: | 6 March 2018 | |||||||||||||||
| Dates: |
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| Volume: | 16 | |||||||||||||||
| Number: | 1 | |||||||||||||||
| Page Range: | pp. 429-451 | |||||||||||||||
| DOI: | 10.1137/17M1141035 | |||||||||||||||
| Status: | Peer Reviewed | |||||||||||||||
| Publication Status: | Published | |||||||||||||||
| Access rights to Published version: | Restricted or Subscription Access | |||||||||||||||
| RIOXX Funder/Project Grant: |
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