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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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Hyun-Joo Koo* and Myung-Hwan Whangbo*

Department of Chemistry and Research Institute of Basic Science, Kyung Hee University, Seoul 130-701, Korea, and Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695-8204

Inorg. Chem., 2008, 47 (11), pp 4779–4784

DOI: 10.1021/ic800216j

Publication Date (Web): May 3, 2008

* To whom correspondence should be addressed. E-mail: hjkoo@khu.ac.kr (H.-J.K); mike_whangbo@ncsu.edu (M.-H.W.).

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.

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This article has been cited by 13 ACS Journal articles (5 most recent appear below).

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  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links

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Published In Issue June 02, 2008
Article ASAPMay 03, 2008
Received: February 1, 2008

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Article

Determination of the Spin−Lattice Relevant for the Quaternary Magnetic Oxide Bi₄Cu₃V₂O₁₄ on the Basis of Tight-Binding and Density Functional Calculations

Abstract

Citing Articles

Importance of Halogen···Halogen Contacts for the Structural and Magnetic Properties of CuX₂(pyrazine-N,N′-dioxide)(H₂O)₂ (X = Cl and Br)

Importance of Halogen···Halogen Contacts for the Structural and Magnetic Properties of CuX₂(pyrazine-N,N′-dioxide)(H₂O)₂ (X = Cl and Br)

Ba₄KFe₃O₉: A Novel Ferrite Containing Discrete 6-Membered Rings of Corner-Sharing FeO₄ Tetrahedra

Ba₄KFe₃O₉: A Novel Ferrite Containing Discrete 6-Membered Rings of Corner-Sharing FeO₄ Tetrahedra

Density Functional Analysis of the Magnetic Structure of Li₃RuO₄: Importance of the Ru–O···O–Ru Spin-Exchange Interactions and Substitutional Ru Defects at the Li Sites

Density Functional Analysis of the Magnetic Structure of Li₃RuO₄: Importance of the Ru–O···O–Ru Spin-Exchange Interactions and Substitutional Ru Defects at the Li Sites

Density Functional Investigation of the Difference in the Magnetic Structures of the Layered Triangular Antiferromagnets CuFeO₂ and AgCrO₂

Density Functional Investigation of the Difference in the Magnetic Structures of the Layered Triangular Antiferromagnets CuFeO₂ and AgCrO₂

Structural, Electronic, and Magnetic Properties of Quasi-1D Quantum Magnets [Ni(HF₂)(pyz)₂]X (pyz = pyrazine; X = PF₆^–, SbF₆^–) Exhibiting Ni-FHF-Ni and Ni-pyz-Ni Spin Interactions