Long-range interactions in the effective low-energy Hamiltonian of Sr2IrO4: A 
core-to-core resonant inelastic x-ray scattering study

Agrestini, S.; Kuo, C.-Y.; Sala, M. Moretti; Hu, Z.; Kasinathan, D.; Ko, K.-T.; Glatzel, P.; Rossi, M.; Cafun, J. -D.; Kvashnina, K. O.; Matsumoto, A.; Takayama, T.; Takagi, H.; Tjeng, L. H.; Haverkort, M. W.

doi:10.1103/PhysRevB.95.205123

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Long-range interactions in the effective low-energy Hamiltonian of Sr₂IrO₄: A core-to-core resonant inelastic x-ray scattering study

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Agrestini, S.
Stefano Agrestini, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Kuo, C.-Y.
Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Hu, Z.
Zhiwei Hu, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Kasinathan, D.
Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Ko, K.-T.
Kyung-Tae Ko, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Tjeng, L. H.
Liu Hao Tjeng, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Haverkort, M. W.
Maurits Haverkort, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Agrestini, S., Kuo, C.-Y., Sala, M. M., Hu, Z., Kasinathan, D., Ko, K.-T., et al. (2017). Long-range interactions in the effective low-energy Hamiltonian of Sr₂IrO₄: A core-to-core resonant inelastic x-ray scattering study. Physical Review B, 95(20): 205123, pp. 1-7. doi:10.1103/PhysRevB.95.205123.

Cite as: https://hdl.handle.net/11858/00-001M-0000-002D-573C-8

Abstract

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 t(2g) 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 t(2g) 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 d(5) materials that can host compasslike magnetic interactions.