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Stochastic many-body perturbation theory for Moiré states in twisted bilayer phosphorene.
J Phys Condens Matter ; 32(23): 234001, 2020 Jan 20.
Artigo em Inglês | MEDLINE | ID: mdl-31958775
We implement stochastic many-body perturbation theory for systems with 2D periodic boundary conditions. The method is used to compute quasiparticle excitations in twisted bilayer phosphorene. Excitation energies are studied using stochastic [Formula see text] and partially self-consistent [Formula see text] approaches. The approach is inexpensive; it is used to study twisted systems with unit cells containing >2700 atoms (>13 500 valence electrons), which corresponds to a minimum twisting angle of [Formula see text] [Formula see text]. Twisted bilayers exhibit band splitting, increased localization and formation of localized Moiré impurity states, as documented by band-structure unfolding. Structural changes in twisted structures lift band degeneracies. Energies of the impurity states vary with the twisting angle due to an interplay between non-local exchange and polarization effects. The mechanisms of quasiparticle energy (de)stabilization due to twisting are likely applicable to a wide range of low-dimensional Moiré superstructures.





Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: J Phys Condens Matter Assunto da revista: Biofísica Ano de publicação: 2020 Tipo de documento: Artigo País de afiliação: Estados Unidos