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We have studied the structural, magnetic properties, and electronic structureof the compound InCuPO5 synthesized by solid state reaction method. Thestructure of InCuPO5 comprises of S = 1/2 uniform spin chains formed bycorner-shared CuO4 units. Magnetic susceptibility chi(T) data shows a broadmaximum at about 65 K, a characteristic feature of one-dimensional (1D)magnetism. The chi(T) data is fitted to the coupled, S = 1/2 Heisenbergantiferromagnetic (HAFM) uniform chain model that gives the intra-chaincoupling (J/kB) between nearest neighbour Cu2+ ions as -100 K and the ratio ofinter-chain to intra-chain coupling (J'/J) as about 0.07. The exchangecouplings estimated from the magnetic data analysis are in good agreement withthe computed values from the electronic structure calculations based on densityfunctional theory + Hubbard U (DFT+U) approach. The combination of theoreticaland experimental analysis confirms that InCuPO5 is a candidate material forweakly coupled S = 1/2 uniform chains. A detailed theoretical analysis of theelectronic structure further reveals that the system is insulating with a gapof 2.4 eV and a local moment of 0.70 muB /Cu.

Synthesis, magnetic properties and electronic structure of S = 1/2 uniform spin chain system InCuPO5