Origin of strong Coulomb interactions in borophene: First-principles Wannier function analysis

• Main Authors: Ekuma, C.E (Author), Rai, D.P (Author)
• Format: Article
• Language: English
• Published: American Institute of Physics Inc. 2022
• Subjects: Anisotropic metals; Coulomb interactions; Electronic structure; Electronic.structure; First principles; Graphene bilayers; Ground state; Metallic ground state; Per unit; Unit cells; Wannier function analysis; Wannier functions
• Online Access: View Fulltext in Publisher
• ISBN: 00218979 (ISSN)
• DOI: 10.1063/5.0088860

We report the first-principles Wannier function study of the electronic structure of two polymorphs of borophene: 8- P m m n and 6- P 6 / m m m (henceforth denoted as 6- P m m m) borophene, where 8 and 6 depict the number of nonequivalent atoms per unit cell. Both structures are found to be anisotropic metals with electronic structures dominated by weak inter- and intra-hopping physics, suggesting strongly correlated metallic ground states. Our findings could aid in explaining the recently observed strong Coulomb interaction in related materials such as graphene bilayer. © 2022 Author(s).