Theory of relaxation and its effects on the electronic structure in twisted systems
Abstract
Lattice relaxation profoundly reshapes electronic structures in twisted materials. Prevailing treatments, however, typically rely on large-scale density functional theory (DFT), which is computationally costly and mechanistically opaque. Here, we develop a unified analytical framework to overcome these limitations. From continuum elastic theory, we derive closed-form solutions for both in-plane and out-of-plane relaxation fields. We further introduce an analytical phase factor expansion theory that maps relaxation into the electronic Hamiltonian. By applying this framework, the relaxation-mediated single-particle and many-body topological phase transitions in twisted MoTe$_{2}$ is accurately captured, and the evolution of flat bands in magic-angle graphene is quantitatively reproduced. Our work transforms the research of moiré relaxation from black-box numerical fitting to an analytical paradigm, offering fundamental insights, exceptional efficiency, and general applicability to a wide range of twisted materials.
Fields of Study & Subjects
Surface and Thin Film Phenomena
Publication details
- Journal / source
- Physical review. B./Physical review. B
- Volume
- 113
- Issue
- 24
- Publication date
- 11 May 2026
- Language
- EN