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arXiv · 1902.07269

Superexchange interactions between spin-orbit-coupled $j\!\approx\!1/2$ ions in oxides with face-sharing ligand octahedra

Lei Xu·Ravi Yadav·Viktor Yushankhai·Liudmila Siurakshina·Jeroen van den Brink·Liviu Hozoi
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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.

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Lei Xu, Ravi Yadav, Viktor Yushankhai, Liudmila Siurakshina, Jeroen van den Brink, Liviu Hozoi. 2019-03-14. Superexchange interactions between spin-orbit-coupled $j\!\approx\!1/2$ ions in oxides with face-sharing ligand octahedra. https://doi.org/10.1103/physrevb.99.115119

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