Inorg Chem. 2008 Jun 2;47(11):4779-84. Epub 2008 May 3.

Determination of the spin-lattice relevant for the quaternary magnetic oxide Bi4Cu3V2O14 on the basis of tight-binding and density functional calculations.

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Department of Chemistry and Research Institute of Basic Science, Kyung Hee University, Seoul, Korea. hjkoo@khu

Abstract

The quaternary magnetic oxide Bi4Cu3V2O14 consists of Cu4O8 triple chains made up of corner-sharing CuO4 square planes. To determine its spin-lattice, the spin exchange interactions of Bi4Cu3V2O14 were evaluated by performing a spin dimer analysis based on tight-binding calculations and a mapping analysis based on first principles density functional theory calculations. Both calculations show that the spin-lattice of Bi4Cu3V2O14 is not an antiferromagnetically coupled diamond chain, which results from an idealized view of the structure of the Cu4O8 triple chain and a neglect of super-superexchange interactions. The correct spin-lattice is an antiferromagnetic chain made up of antiferromagnetic linear trimers coupled through their midpoints via super-superexchange interaction, which predicts that Bi4Cu3V2O14 has an antiferromagnetic spin ground state and has no spin frustration, both in agreement with experiment.

PMID:: 18454515; [PubMed]

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Determination of the spin-lattice relevant for the quaternary magnetic oxide Bi4Cu3V2O14 on the basis of tight-binding and density functional calculations.

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