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

Autor(en)

Marius Fuchs, Peitao Liu, Tilman Schwemmer, Giorgio Sangiovanni, Ronny Thomale, Cesare Franchini, Domenico Di Sante

Abstrakt

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-local 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.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Julius-Maximilians-Universität Würzburg, Università di Bologna

Journal

Journal of Physics: Materials

Band

3

Anzahl der Seiten

7

DOI

https://doi.org/10.1088/2515-7639/ab713b

Publikationsdatum

04-2020

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Schlagwörter

ASJC Scopus Sachgebiete

Condensed Matter Physics, Atomic and Molecular Physics, and Optics, Allgemeine Materialwissenschaften

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/995db66d-4960-474a-a8c5-88e13fcbbe06