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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 ISSN 1540-3459.

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Official URL: https://doi.org/10.1137/16M1088363

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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
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:
DateEvent
2017Published
21 March 2017Available
23 January 2017Accepted
8 August 2016Submitted
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
Date of first compliant deposit: 5 April 2017
Date of first compliant Open Access: 11 August 2017
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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