Maximally Localized Wannier Orbitals and the Extended Hubbard Model for Twisted Bilayer Graphene
Year: 2018
Type: article
Abstract: We develop an effective extended Hubbard model to describe the low-energy electronic properties of the twisted bilayer graphene. By using the Bloch states in the effective continuum model and with the aid of the maximally localized algorithm, we construct the Wannier orbitals and obtain an effective tight-binding model on the emergent honeycomb lattice. We found the Wannier state takes a peculiar three-peak form in which the amplitude maxima are located at the triangle corners surrounding the center. We estimate the direct Coulomb interaction and the exchange interaction between the Wannier states. At the filling of two electrons per super cell, in particular, we find an unexpected coincidence in the direct Coulomb energy between a charge-ordered state and a homogeneous state, which would possibly lead to an unconventional many-body state.
Source: Physical Review X
Authors: Mikito Koshino, Noah F. Q. Yuan, Takashi Koretsune, Masayuki Ochi, Kazuhiko Kuroki, Liang Fu
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $4,200
Awards: Theory of the electronic properties in three-dimensional surface network materials, 有効模型化を利用したマテリアルズインフォマティクス, PREDICTIVE THEORY OF TOPOLOGICAL STATES OF MATTER, Exploration of superconducting materials using first-principles calculations, G4577588901, G4848951911, Designing and synthesis of high temperature superconductors based on coexisting wide and narrow-band theory
OpenAlex ID: W2804920207