Long-range interactions in the effective low-energy Hamiltonian of Sr2IrO4: a core-to-core resonant inelastic x-ray scattering study
We have investigated the electronic structure of Sr2IrO4 using core-to-core resonant inelastic x-ray scattering. The experimental spectra can be well reproduced using ab initio density functional theory based multiplet ligand field theory calculations, thereby validating these calculations. We found...
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| Main Authors: | , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
15 May 2017
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| In: |
Physical review
Year: 2017, Volume: 95, Issue: 20 |
| ISSN: | 2469-9969 |
| DOI: | 10.1103/PhysRevB.95.205123 |
| Online Access: | Verlag, Volltext: http://dx.doi.org/10.1103/PhysRevB.95.205123 Verlag, Volltext: https://link.aps.org/doi/10.1103/PhysRevB.95.205123 
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| Author Notes: | S. Agrestini, C.-Y. Kuo, M. Moretti Sala, Z. Hu, D. Kasinathan, K.-T. Ko, P. Glatzel, M. Rossi, J.-D. Cafun, K.O. Kvashnina, A. Matsumoto, T. Takayama, H. Takagi, L.H. Tjeng, and M.W. Haverkort |
| Summary: | We have investigated the electronic structure of Sr2IrO4 using core-to-core resonant inelastic x-ray scattering. The experimental spectra can be well reproduced using ab initio density functional theory based multiplet ligand field theory calculations, thereby validating these calculations. We found that the low-energy, effective Ir t2g orbitals are practically degenerate in their crystal-field energy. We uncovered that Sr2IrO4 and iridates in general are negative charge transfer systems with large covalency and a substantial oxygen ligand hole character in the Ir t2g Wannier orbitals. This has far reaching consequences, as not only the on-site crystal-field energies are determined by the long-range crystal structure, but, more significantly, magnetic exchange interactions will have long-range distance dependent anisotropies in the spin direction. These findings set constraints and show pathways for the design of d5 materials that can host compasslike magnetic interactions. |
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| Item Description: | Im Titel sind die Zahlen 2 und 4 tiefgestellt Gesehen am 14.12.2018 |
| Physical Description: | Online Resource |
| ISSN: | 2469-9969 |
| DOI: | 10.1103/PhysRevB.95.205123 |