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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

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.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-573C-8 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-9C9C-0
Genre: Journal Article

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 Creators:
Agrestini, S.1, Author              
Kuo, C.-Y.2, Author              
Sala, M. Moretti3, Author
Hu, Z.4, Author              
Kasinathan, D.2, Author              
Ko, K.-T.5, Author              
Glatzel, P.3, Author
Rossi, M.3, Author
Cafun, J.-D.3, Author
Kvashnina, K. O.3, Author
Matsumoto, A.3, Author
Takayama, T.3, Author
Takagi, H.3, Author
Tjeng, L. H.6, Author              
Haverkort, M. W.7, Author              
Affiliations:
1Stefano Agrestini, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863459              
2Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863445              
3External Organizations, ou_persistent22              
4Zhiwei Hu, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863461              
5Kyung-Tae Ko, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863451              
6Liu Hao Tjeng, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863452              
7Maurits Haverkort, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863455              

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 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.

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Language(s): eng - English
 Dates: 2017-05-152017-05-15
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: -
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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: 95 (20) Sequence Number: 205123 Start / End Page: 1 - 7 Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008