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Electronic density of states for incommensurate layers
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Massatt, D., Luskin, M. and Ortner, Christoph (2017) Electronic density of states for incommensurate layers. Multiscale Modeling and Simulation : A SIAM Interdisciplinary Journal, 15 (1). pp. 476-499. doi:10.1137/16M1088363
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Official URL: https://doi.org/10.1137/16M1088363
Abstract
We prove that the electronic density of states (DOS) for 2D incommensurate layered structures, where Bloch theory does not apply, is well-defined as the thermodynamic limit of finite clusters. In addition, we obtain an explicit representation formula for the DOS as an integral over local configurations. Next, based on this representation formula, we propose a novel algorithm for computing electronic structure properties in incommensurate heterostructures, which overcomes limitations of the common approach to artificially strain a large supercell and then apply Bloch theory.
| Item Type: | Journal Article | ||||||||||
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| Subjects: | T Technology > TK Electrical engineering. Electronics Nuclear engineering | ||||||||||
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Mathematics | ||||||||||
| Library of Congress Subject Headings (LCSH): | Heterostructures | ||||||||||
| Journal or Publication Title: | Multiscale Modeling and Simulation : A SIAM Interdisciplinary Journal | ||||||||||
| Publisher: | SIAM | ||||||||||
| ISSN: | 1540-3459 | ||||||||||
| Official Date: | 2017 | ||||||||||
| Dates: |
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| Volume: | 15 | ||||||||||
| Number: | 1 | ||||||||||
| Page Range: | pp. 476-499 | ||||||||||
| DOI: | 10.1137/16M1088363 | ||||||||||
| Status: | Peer Reviewed | ||||||||||
| Publication Status: | Published | ||||||||||
| Access rights to Published version: | Restricted or Subscription Access | ||||||||||
| Funder: | National Science Foundation (U.S.) (NSF), United States. Army Research Office (ARO), Harvard University. Radcliffe Institute for Advanced Study, European Research Council (ERC) | ||||||||||
| Grant number: | PIRE Grant OISE-0967140 (NSF), MURI Award W911NF-14-1-0247 (ARO), Starting Grant 335120 (ERC) | ||||||||||
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| Open Access Version: |
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