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 language||English (US)|
|Number of pages||24|
|Journal||Multiscale Modeling and Simulation|
|State||Published - 2017|
Bibliographical notePublisher Copyright:
© 2017 Society for Industrial and Applied Mathematics.
- Density of states