Spin interactions and magnetic order in the iron oxychalcogenides BaFe(2)Q(2)O (Q = S and Se)

Article

关键词: DENSITY-FUNCTIONAL THEORY;    EXCHANGE INTERACTIONS;   

DOI  :  10.1103/PhysRevB.100.024427

来源: SCIE

【 摘 要 】

The ability to tune the iron chalcogenides BaFe(2)Q(3) from Mott insulators to metals and then superconductors with applied pressure has renewed interest in low-dimensional iron chalcogenides and oxychalcogenides. We report here a combined experimental and theoretical study on the iron oxychalcogenides BaFe(2)Q(2)O (Q = S, Se) and show that their magnetic behavior results from nearest-neighbor magnetic exchange interactions via oxide and selenide anions of similar strength, with properties consistent with more localized electronic structures than those of BaFe(2)Q(3) systems.

【 授权许可】

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