Quasi-Two-Dimensional Quantum Antiferromagnetism in the Distorted Honeycomb Compound KCuIn(PO4)2

Abstract

We investigate the electronic structure and magnetic properties of the distorted honeycomb lattice compound KCuInP2O8 through a combination of experimental measurements, first principles calculations and quantum monte carlo simulations. Density functional theory calculations within the GGA+U framework establishes KCuInP2O8 as an indirect gap insulator with Cu2+ local moments and finite magnetocrystalline anisotropy arising from spin orbit coupling. A microscopic evaluation of magnetic exchange interactions using the magnetic force theorem reveals a pronounced hierarchy of couplings, with the next nearest neighbor interaction dominating over the nearest neighbor exchange, while interlayer couplings remain negligible. This exchange hierarchy naturally maps the system onto weakly coupled antiferromagnetic spin chains embedded in a distorted honeycomb lattice. Motivated by the ab initio estimated exchange interactions, we construct an effective spin half Hamiltonian and investigate its magnetic response using large scale quantum Monte Carlo simulations. The calculated temperature dependent susceptibility and field dependent magnetization quantitatively reproduce the experimental behavior and capture key signatures of low dimensional quantum magnetism, including a broad susceptibility maximum and a field induced saturation at low temperatures. Our results establish KCuInP2O8 as a quasi-two-dimensional quantum antiferromagnet composed of coupled spin chains, providing a consistent theoretical framework that links electronic structure, exchange interactions, and collective magnetic behavior.

Published in Physica Status Solidi (RRL) - Rapid Research Letters

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