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Issue 27, 2016
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Magnetic structure of (C5H12N)CuBr3: origin of the uniform Heisenberg chain behavior and the magnetic anisotropy of the Cu2+ (S = 1/2) ions

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Abstract

The magnetic properties and electric polarization of the organic/inorganic hybrid system (C5H12N)CuBr3 (C5H12N = piperidinium) were examined on the basis of density functional theory calculations. The spin exchanges of (C5H12N)CuBr3 evaluated by energy-mapping analysis show that its uniform Heisenberg antiferromagnetic chain behavior is not caused by the CuBr3 chains made up of edge-sharing CuBr5 square pyramids, but by the two-leg spin ladders resulting from interchain interactions. The magnetic anisotropy of the Cu2+ ions in (C5H12N)CuBr3 originates largely from the Br ligands rather than the Cu2+ ions. The electric polarization of (C5H12N)CuBr3 arises from the absence of inversion symmetry in the crystal structure, and is weakly affected by the magnetic structure.

Graphical abstract: Magnetic structure of (C5H12N)CuBr3: origin of the uniform Heisenberg chain behavior and the magnetic anisotropy of the Cu2+ (S = 1/2) ions

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Publication details

The article was received on 16 Dec 2015, accepted on 22 Feb 2016 and first published on 23 Feb 2016


Article type: Paper
DOI: 10.1039/C5RA26341G
Author version available: Download Author version (PDF)
Citation: RSC Adv., 2016,6, 22722-22727
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    Magnetic structure of (C5H12N)CuBr3: origin of the uniform Heisenberg chain behavior and the magnetic anisotropy of the Cu2+ (S = 1/2) ions

    C. Lee, J. Hong, W. Son, E. Kan, J. H. Shim and M. Whangbo, RSC Adv., 2016, 6, 22722
    DOI: 10.1039/C5RA26341G

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