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

## TL;DR

This study investigates the structural, magnetic, and electronic properties of InCuPO5, revealing it as a weakly coupled S=1/2 uniform spin chain system with a 2.4 eV insulating gap and specific magnetic interactions.

## Contribution

The paper combines experimental synthesis and magnetic measurements with DFT+U calculations to characterize InCuPO5 as a weakly coupled S=1/2 uniform spin chain material.

## Key findings

- InCuPO5 exhibits a broad susceptibility maximum at 65 K indicating 1D magnetism.
- The intra-chain coupling J/kB is approximately -100 K, with a weak inter-chain coupling ratio of 0.07.
- Electronic structure calculations show the system is insulating with a 2.4 eV gap and a local magnetic moment of 0.70 μB per Cu.

## Abstract

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

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Source: https://tomesphere.com/paper/1705.09740