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

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.
Fuchs, Marius; Liu, Peitao; Schwemmer, Tilman; Sangiovanni, Giorgio; Thomale, Ronny; Franchini, Cesare; Di Sante, Domenico
File in questo prodotto:
File Dimensione Formato  
11585_804708-2-8.pdf

accesso aperto

Tipo: Versione (PDF) editoriale
Licenza: Licenza per Accesso Aperto. Creative Commons Attribuzione (CCBY)
Dimensione 602.42 kB
Formato Adobe PDF
602.42 kB Adobe PDF Visualizza/Apri

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11585/804708
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 2
  • ???jsp.display-item.citation.isi??? 3
social impact