Efficient Chebyshev polynomial approach to quantum conductance calculations: Application to twisted bilayer graphene

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dc.contributor.authorDe Castro S.G.
dc.contributor.authorFerreira A.
dc.contributor.authorBahamon D.A.
dc.date.accessioned2024-03-12T19:10:33Z
dc.date.available2024-03-12T19:10:33Z
dc.date.issued2023
dc.description.abstract© 2023 American Physical Society.In recent years, Chebyshev polynomial expansions of tight-binding Green's functions have been successfully applied to the study of a wide range of spectral and transport properties of materials. However, the application of the Chebyshev approach to the study of quantum transport properties of noninteracting mesoscopic systems with leads has been hampered by the lack of a suitable Chebyshev expansion of Landaeur's formula or one of its equivalent formulations in terms of Green's functions in Keldysh's perturbation theory. Here, we tackle this issue by means of a hybrid approach that combines the efficiency of Chebyshev expansions with the convenience of complex absorbing potentials to calculate the conductance of two-terminal devices in a computationally expedient and accurate fashion. The versatility of the approach is demonstrated for mesoscopic twisted bilayer graphene (TBG) devices with up to 2.3×106 atomic sites. Our results highlight the importance of moiré effects, interlayer scattering events, and twist-angle disorder in determining the conductance curves in devices with a small twist angle near the TBG magic angle θm≈1.1°.
dc.description.issuenumber4
dc.description.volume107
dc.identifier.doi10.1103/PhysRevB.107.045418
dc.identifier.issn2469-9969
dc.identifier.urihttps://dspace.mackenzie.br/handle/10899/34126
dc.relation.ispartofPhysical Review B
dc.rightsAcesso Restrito
dc.titleEfficient Chebyshev polynomial approach to quantum conductance calculations: Application to twisted bilayer graphene
dc.typeArtigo
local.scopus.citations6
local.scopus.eid2-s2.0-85146860912
local.scopus.subjectBilayer Graphene
local.scopus.subjectChebyshev
local.scopus.subjectChebyshev expansion
local.scopus.subjectChebyshev polynomial expansion
local.scopus.subjectChebyshev-polynomial approach
local.scopus.subjectQuantum conductance
local.scopus.subjectQuantum transport properties
local.scopus.subjectTight-binding green's functions
local.scopus.subjectTwist angles
local.scopus.subjectTwisted bilayers
local.scopus.updated2024-12-01
local.scopus.urlhttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85146860912&origin=inward
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