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Electronic structure theory of strained two-dimensional materials with hexagonal symmetry

Shiang Fang, Stephen Carr, Miguel A. Cazalilla, and Efthimios Kaxiras
Phys. Rev. B 98, 075106 – Published 6 August 2018

Abstract

We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride, and transition-metal dichalcogenides based on Wannier transformation of ab initio density functional theory calculations. Our microscopic models include strain effects to leading order that respect the hexagonal crystal symmetry and local crystal configuration and are beyond the central force approximation which assumes only pairwise distance dependence. Based on these models, we also derive and analyze the effective low-energy Hamiltonians. Our ab initio approaches complement the symmetry group representation construction for such effective low-energy Hamiltonians and provide the values of the coefficients for each symmetry-allowed term. These models are relevant for the design of electronic device applications since they provide the framework for describing the coupling of electrons to other degrees of freedom including phonons, spin, and the electromagnetic field. The models can also serve as the basis for exploring the physics of many-body systems of interesting quantum phases.

  • Received 21 September 2017

DOI:https://doi.org/10.1103/PhysRevB.98.075106

©2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter & Materials Physics
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Authors & Affiliations Men 361 Silver Trainer Chi Shoe Speed Bio M Cross

Shiang Fang1, Stephen Carr1, Miguel A. Cazalilla2,3, and Efthimios Kaxiras1,4

  • 1Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA
  • 2Department of Physics, National Tsing Hua University and National Center for Theoretical Sciences (NCTS), Hsinchu 30013, Taiwan
  • 3Donostia International Physics Center (DIPC), Manuel de Lardizabal, 4. 20018, San Sebastian, Spain
  • 4John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA

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Vol. 98, Iss. 7 — 15 August 2018

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