Li, Y; Johnson, RD; Singh, Y; Coldea, R; Valentí, R; (2025) Origin of the insulating state in the honeycomb iridate Cu2IrO3. Physical Review B , 111 (24) , Article 245122. 10.1103/PhysRevB.111.245122.

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Abstract

Through a combination of crystal symmetry analysis and density functional theory calculations we unveil a possible microscopic origin of the unexpected insulating behavior reported in the honeycomb Kitaev material Cu2IrO3. Our study suggests that this material hosts an instability towards charge ordering of the Ir ions, with alternating magnetic Ir4+ and nonmagnetic Ir3+ ions arranged on the honeycomb lattice. In this case, the next-nearest-neighbor interactions that couple magnetic Ir4+ ions form an enlarged triangular lattice, instead of the expected honeycomb lattice. The magnetic Cu2+ ions located at the center of the iridium honeycomb voids also form a triangular lattice, and additionally contribute to the magnetization of the system. Together, the interpenetrated Ir4+ and Cu2+ triangular lattices present a novel type of honeycomb Kitaev lattice composed of two types of magnetic ion.

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