Superexchange interactions between spin-orbit-coupled j≈1/2 ions in oxides with face-sharing ligand octahedra
| Autor: | Jeroen van den Brink, Ravi Yadav, L. Siurakshina, Liviu Hozoi, Lei Xu, V. Yushankhai |
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| Rok vydání: | 2019 |
| Předmět: |
Physics
Condensed matter physics Ab initio 02 engineering and technology Type (model theory) 021001 nanoscience & nanotechnology 01 natural sciences Molecular geometry Atomic orbital Superexchange 0103 physical sciences Antiferromagnetism 010306 general physics 0210 nano-technology Spin (physics) Phase diagram |
| Zdroj: | Physical Review B. 99 |
| ISSN: | 2469-9969 2469-9950 |
| Popis: | 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, ${\mathrm{BaIrO}}_{3}$ and ${\mathrm{BaRhO}}_{3}$. Surprisingly strong antiferromagnetic Heisenberg interactions as large as 400 meV are computed for idealized iridate structures with ${90}^{\ensuremath{\circ}}$ Ir-O-Ir bond angles and in the range of 125 meV for angles of ${80}^{\ensuremath{\circ}}$ as measured experimentally in ${\mathrm{BaIrO}}_{3}$. 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 $5d/4d$ 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. |
| Databáze: | OpenAIRE |
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