English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse
  1. View item / 
  2. Item Summary

Item

ITEM ACTIONSEXPORT
Add to Basket
  Local TagsRelease HistoryDetailsSummary

Released
Journal Article

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

MPS-Authors
/persons/resource/persons185072

Yushankhai,  Viktor
Max Planck Institute for the Physics of Complex Systems, Max Planck Society;

External Resource
No external resources are shared
Fulltext (restricted access)
There are currently no full texts shared for your IP range.
Fulltext (public)

1902.07269.pdf
(Preprint), 3MB

Supplementary Material (public)
There is no public supplementary material available
Citation

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.


Cite as: https://hdl.handle.net/21.11116/0000-0003-CF48-4
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.