By using first-principles calculations we put forward the Cu-dicyanoanthracene lattice as a platform to investigate strong electronic correlations in the family of Kagome metal-organic frameworks. We show that the low-energy model is composed by molecular orbitals which arrange themselves in a typical Kagome lattice at n = 2/3 filling, where the Fermi level lies at the Dirac point. The Coulomb interaction matrix expressed in this molecular orbitals basis, as obtained by large-scale constrained random-phase approximation calculations, is characterized by local U and non-localU 'parameters exceeding more than ten times the Kagome bandwidth. For such Kagome systems, our findings suggest the possible emergence of peculiar electron-electron collective phenomena, such as an exotic valence bond solid order characterized by modulated bond strengths.
Kagome metal-organic frameworks as a platform for strongly correlated electrons / Fuchs, Marius; Liu, Peitao; Schwemmer, Tilman; Sangiovanni, Giorgio; Thomale, Ronny; Franchini, Cesare; Di Sante, Domenico. - In: JPHYS MATERIALS. - ISSN 2515-7639. - ELETTRONICO. - 3:2(2020), pp. 025001.1-025001.7. [10.1088/2515-7639/ab713b]
Kagome metal-organic frameworks as a platform for strongly correlated electrons
Franchini, CesarePenultimo
Membro del Collaboration Group
;Di Sante, Domenico
Ultimo
Supervision
2020
Abstract
By using first-principles calculations we put forward the Cu-dicyanoanthracene lattice as a platform to investigate strong electronic correlations in the family of Kagome metal-organic frameworks. We show that the low-energy model is composed by molecular orbitals which arrange themselves in a typical Kagome lattice at n = 2/3 filling, where the Fermi level lies at the Dirac point. The Coulomb interaction matrix expressed in this molecular orbitals basis, as obtained by large-scale constrained random-phase approximation calculations, is characterized by local U and non-localU 'parameters exceeding more than ten times the Kagome bandwidth. For such Kagome systems, our findings suggest the possible emergence of peculiar electron-electron collective phenomena, such as an exotic valence bond solid order characterized by modulated bond strengths.File | Dimensione | Formato | |
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