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  Superexchange interactions between spin-orbit-coupled j approximate to 1/2 ions in oxides with face-sharing ligand octahedra

Xu, L., Yadav, R., Yushankhai, V., Siurakshina, L., van den Brink, J., & Hozoi, L. (2019). Superexchange interactions between spin-orbit-coupled j approximate to 1/2 ions in oxides with face-sharing ligand octahedra. Physical Review B, 99(11): 115119. doi:10.1103/PhysRevB.99.115119.

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1902.07269.pdf (Preprint), 3MB
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Xu, Lei1, Author
Yadav, Ravi1, Author
Yushankhai, Viktor2, Author           
Siurakshina, Liudmila1, Author
van den Brink, Jeroen1, Author
Hozoi, Liviu1, Author
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1external, ou_persistent22              
2Max Planck Institute for the Physics of Complex Systems, Max Planck Society, ou_2117288              

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 MPIPKS: Strongly correlated electrons
 Abstract: Using ab initio wave-function-based calculations, we provide valuable insights with regard to the magnetic exchange in 5d and 4d oxides with face-sharing ligand octahedra, BaIrO3 and BaRhO3. Surprisingly strong antiferromagnetic Heisenberg interactions as large as 400 meV are computed for idealized iridate structures with 90 degrees Ir-O-Ir bond angles and in the range of 125 meV for angles of 80 degrees as measured experimentally in BaIrO3. 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 5d/4d orbitals and networks of face-sharing ligand cages. The strong electron-lattice couplings evidenced by our calculations suggest rich phase diagrams as a function of strain and pressure, a research direction with much potential for materials of this type.

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 Dates: 2019-03-142019-03-15
 Publication Status: Issued
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 99 (11) Sequence Number: 115119 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008