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.

Fuchs, M., Liu, P., Schwemmer, T., Sangiovanni, G., Thomale, R., Franchini, C., et al. (2020). Kagome metal-organic frameworks as a platform for strongly correlated electrons. JPHYS MATERIALS, 3(2), 1-7 [10.1088/2515-7639/ab713b].

Kagome metal-organic frameworks as a platform for strongly correlated electrons

Franchini, Cesare
Penultimo
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.
2020
Fuchs, M., Liu, P., Schwemmer, T., Sangiovanni, G., Thomale, R., Franchini, C., et al. (2020). Kagome metal-organic frameworks as a platform for strongly correlated electrons. JPHYS MATERIALS, 3(2), 1-7 [10.1088/2515-7639/ab713b].
Fuchs, Marius; Liu, Peitao; Schwemmer, Tilman; Sangiovanni, Giorgio; Thomale, Ronny; Franchini, Cesare; Di Sante, Domenico
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/804708
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