Electronic density of states for incommensurate layers

Daniel Massatt, Mitchell Luskin, Christoph Ortner

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

We prove that the electronic density of states (DOS) for two-dimensional 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.

Original languageEnglish (US)
Pages (from-to)476-499
Number of pages24
JournalMultiscale Modeling and Simulation
Volume15
Issue number1
DOIs
StatePublished - 2017

Bibliographical note

Publisher Copyright:
© 2017 Society for Industrial and Applied Mathematics.

Keywords

  • Density of states
  • Incommensurate
  • Two-dimensional

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