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- W2915696364 abstract "Using ab initio wave-function-based calculations, we provide valuable insights with regard to the magnetic exchange in 5$d$ and 4$d$ oxides with face-sharing ligand octahedra, BaIrO$_3$ and BaRhO$_3$. Surprisingly strong antiferromagnetic Heisenberg interactions as large as 400 meV are computed for idealized iridate structures with 90$^{circ}$ Ir-O-Ir bond angles and in the range of 125 meV for angles of 80$^{circ}$ as measured experimentally in BaIrO$_3$. These estimates exceed the values derived so far for corner-sharing and edge-sharing systems and motivate more detailed experimental investigations of quantum magnets with extended 5$d$/4$d$ orbitals and networks of face-sharing ligand cages. The strong electron-lattice couplings evidenced by our calculations suggest rich phase diagrams as function of strain and pressure, a research direction with much potential for materials of this type." @default.
- W2915696364 created "2019-03-02" @default.
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- W2915696364 date "2019-03-14" @default.
- W2915696364 modified "2023-10-16" @default.
- W2915696364 title "Superexchange interactions between spin-orbit-coupled j≈1/2 ions in oxides with face-sharing ligand octahedra" @default.
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- W2915696364 doi "https://doi.org/10.1103/physrevb.99.115119" @default.
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