AgCuVO4: a quasi one-dimensional S = 1/2 chain compound

TL;DR

This study combines experimental measurements and computational modeling to characterize AgCuVO4 as a quasi-one-dimensional S=1/2 chain compound with significant intra-chain interactions and weak inter-chain couplings leading to magnetic order.

Contribution

It provides a detailed magnetic model of AgCuVO4, integrating susceptibility, specific heat, ESR data, and density functional calculations to elucidate its magnetic properties.

Findings

AgCuVO4 exhibits strong intra-chain magnetic exchange (~330 K).

Neel order appears at approximately 2.5 K.

Inter-chain frustration influences the magnetic ordering temperature.

Abstract

We present a joint experimental and computational study of the recently synthesized spin 1/2 system silver-copper-orthovanadate AgCuVO4 [A. M\"oller and J. Jainski, Z. Anorg. Allg. Chem. 634, 1669 (2008)] exhibiting chains of trans corner-sharing [CuO4] plaquettes. The static magnetic susceptibility and specific heat measurements of AgCuVO4 can be described to a good approximation by the Bonner-Fisher spin-chain model with J_intra ~ 330 K. Evidence for a Neel type of order at ~ 2.5 K is obtained from the specific heat and corroborated by ESR studies. To independently obtain a microscopically based magnetic model, density functional electronic structure calculations were performed. In good agreement with the experimental data, we find pronounced one-dimensional magnetic exchange along the corner-sharing chains with small inter-chain couplings. The difference between the experimentally observed and the calculated ordering temperature can be assigned to a sizable inter-chain frustration derived from the calculations.