This paper investigates the magnetism in Mo<sub>3</sub>O<sub>8</sub> quantum systems using an extended Hubbard model at 1/6 filling on an anisotropic kagomé lattice. The ground state is determined by the competition between kinetic energy and intersite Coulomb interactions, influenced by lattice trimerization and hopping parameter signs. First-principles calculations reveal a plaquette charge order (PCO) with unpaired spins in LiZn<sub>2</sub>Mo<sub>3</sub>O<sub>8</sub> due to opposite intracluster and intercluster hoppings. Li<sub>2</sub>InMo<sub>3</sub>O<sub>8</sub> shows long-range antiferromagnetic order, while Li<sub>2</sub>ScMo<sub>3</sub>O<sub>8</sub> exhibits short-range order with QSL-like excitations. The results explain experimental observations and offer insights into other quantum cluster magnets.
Publisher
npj Quantum Materials
Published On
Authors
S. A. Nikolaev, I. V. Solovyev, S. V. Streltsov
Tags
Quantum Systems
Magnetism
Hubbard Model
Kagomé Lattice
Charge Order
Antiferromagnetic
Quantum Cluster Magnets
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