Research paperTheoreticalComputational DFTDelocalization of Quasiparticle Moiré States in Twisted Bilayer hBNArsineh Apelian, Annabelle Canestraight, Songyuan Liu, Vojtěch VlčekarXiv·2024·10.1021/acs.nanolett.4c03030·arXiv:2406.19700AbstractTwisted bilayers host many emergent phenomena in which the electronic excitations (quasiparticles - QPs) are closely intertwined with the local stacking order. By inspecting twisted hexagonal boron nitride (t-hBN), we show that non-local long-range interactions in large twisted systems cannot be reliably described by the local (high-symmetry) stacking and that the band gap variation (typically associated with the moiré excitonic potential) shows multiple minima with variable depth depending on the twist angle. We investigate twist angles of 2.45°, 2.88°, 3.48°and 5.09°using the GW approximation together with stochastic compression to analyze the QP state interactions. We find that band-edge QP hybridization is suppressed for intermediate angles which exhibit two distinct local minima in the moiré potential (at AA region and saddle point (SP)) which become degenerate for the largest system (2.45°).Read more
Twisted bilayer hBN supercell with twist angle 2.45° used for GW-based quasiparticle-state analysis.1 propertySimulated Supercell DftBNStudied MaterialExpand
Twisted bilayer hBN supercell with twist angle 2.88° used for GW-based quasiparticle-state analysis.1 propertySimulated Supercell DftBNStudied MaterialExpand
Twisted bilayer hBN supercell with twist angle 3.48° used for GW-based quasiparticle-state analysis.1 propertySimulated Supercell DftBNStudied MaterialExpand
Twisted bilayer hBN supercell with twist angle 5.09° used for GW-based quasiparticle-state analysis.2 propertiesSimulated Supercell DftBNStudied MaterialExpand
Research paperTheoreticalComputational DFTDelocalization of Quasiparticle Moiré States in Twisted Bilayer hBNArsineh Apelian, Annabelle Canestraight, Songyuan Liu, Vojtěch VlčekarXiv·2024·10.1021/acs.nanolett.4c03030·arXiv:2406.19700AbstractTwisted bilayers host many emergent phenomena in which the electronic excitations (quasiparticles - QPs) are closely intertwined with the local stacking order. By inspecting twisted hexagonal boron nitride (t-hBN), we show that non-local long-range interactions in large twisted systems cannot be reliably described by the local (high-symmetry) stacking and that the band gap variation (typically associated with the moiré excitonic potential) shows multiple minima with variable depth depending on the twist angle. We investigate twist angles of 2.45°, 2.88°, 3.48°and 5.09°using the GW approximation together with stochastic compression to analyze the QP state interactions. We find that band-edge QP hybridization is suppressed for intermediate angles which exhibit two distinct local minima in the moiré potential (at AA region and saddle point (SP)) which become degenerate for the largest system (2.45°).Read more
Twisted bilayer hBN supercell with twist angle 2.45° used for GW-based quasiparticle-state analysis.1 propertySimulated Supercell DftBNStudied MaterialExpand
Twisted bilayer hBN supercell with twist angle 2.88° used for GW-based quasiparticle-state analysis.1 propertySimulated Supercell DftBNStudied MaterialExpand
Twisted bilayer hBN supercell with twist angle 3.48° used for GW-based quasiparticle-state analysis.1 propertySimulated Supercell DftBNStudied MaterialExpand
Twisted bilayer hBN supercell with twist angle 5.09° used for GW-based quasiparticle-state analysis.2 propertiesSimulated Supercell DftBNStudied MaterialExpand
Research paperTheoreticalComputational DFTDelocalization of Quasiparticle Moiré States in Twisted Bilayer hBNArsineh Apelian, Annabelle Canestraight, Songyuan Liu, Vojtěch VlčekarXiv·2024·10.1021/acs.nanolett.4c03030·arXiv:2406.19700AbstractTwisted bilayers host many emergent phenomena in which the electronic excitations (quasiparticles - QPs) are closely intertwined with the local stacking order. By inspecting twisted hexagonal boron nitride (t-hBN), we show that non-local long-range interactions in large twisted systems cannot be reliably described by the local (high-symmetry) stacking and that the band gap variation (typically associated with the moiré excitonic potential) shows multiple minima with variable depth depending on the twist angle. We investigate twist angles of 2.45°, 2.88°, 3.48°and 5.09°using the GW approximation together with stochastic compression to analyze the QP state interactions. We find that band-edge QP hybridization is suppressed for intermediate angles which exhibit two distinct local minima in the moiré potential (at AA region and saddle point (SP)) which become degenerate for the largest system (2.45°).Read more
Twisted bilayer hBN supercell with twist angle 2.45° used for GW-based quasiparticle-state analysis.1 propertySimulated Supercell DftBNStudied MaterialExpand
Twisted bilayer hBN supercell with twist angle 2.88° used for GW-based quasiparticle-state analysis.1 propertySimulated Supercell DftBNStudied MaterialExpand
Twisted bilayer hBN supercell with twist angle 3.48° used for GW-based quasiparticle-state analysis.1 propertySimulated Supercell DftBNStudied MaterialExpand
Twisted bilayer hBN supercell with twist angle 5.09° used for GW-based quasiparticle-state analysis.2 propertiesSimulated Supercell DftBNStudied MaterialExpand
Research paperTheoreticalComputational DFTDelocalization of Quasiparticle Moiré States in Twisted Bilayer hBNArsineh Apelian, Annabelle Canestraight, Songyuan Liu, Vojtěch VlčekarXiv·2024·10.1021/acs.nanolett.4c03030·arXiv:2406.19700AbstractTwisted bilayers host many emergent phenomena in which the electronic excitations (quasiparticles - QPs) are closely intertwined with the local stacking order. By inspecting twisted hexagonal boron nitride (t-hBN), we show that non-local long-range interactions in large twisted systems cannot be reliably described by the local (high-symmetry) stacking and that the band gap variation (typically associated with the moiré excitonic potential) shows multiple minima with variable depth depending on the twist angle. We investigate twist angles of 2.45°, 2.88°, 3.48°and 5.09°using the GW approximation together with stochastic compression to analyze the QP state interactions. We find that band-edge QP hybridization is suppressed for intermediate angles which exhibit two distinct local minima in the moiré potential (at AA region and saddle point (SP)) which become degenerate for the largest system (2.45°).Read more
Twisted bilayer hBN supercell with twist angle 2.45° used for GW-based quasiparticle-state analysis.1 propertySimulated Supercell DftBNStudied MaterialExpand
Twisted bilayer hBN supercell with twist angle 2.88° used for GW-based quasiparticle-state analysis.1 propertySimulated Supercell DftBNStudied MaterialExpand
Twisted bilayer hBN supercell with twist angle 3.48° used for GW-based quasiparticle-state analysis.1 propertySimulated Supercell DftBNStudied MaterialExpand
Twisted bilayer hBN supercell with twist angle 5.09° used for GW-based quasiparticle-state analysis.2 propertiesSimulated Supercell DftBNStudied MaterialExpand
