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

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• 作者：Hyun-Joo Koo ; Myung-Hwan Whangbo
• 刊名：Inorganic Chemistry
• 出版年：2008
• 出版时间：June 2, 2008
• 年：2008
• 卷：47
• 期：11
• 页码：4779 - 4784
• 全文大小：1329K
• 年卷期：v.47,no.11(June 2, 2008)
• ISSN：1520-510X

文摘

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.