Long-range interactions in the effective low-energy Hamiltonian of Sr2IrO4

• Verfasst von: Agrestini, Stefano [VerfasserIn]
• Verfasst von: Haverkort, Maurits W. [VerfasserIn]
• Titel: Long-range interactions in the effective low-energy Hamiltonian of Sr2IrO4
• Titelzusatz: a core-to-core resonant inelastic x-ray scattering study
• Verf.angabe: 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
• E-Jahr: 2017
• Jahr: 15 May 2017
• Umfang: 7 S.
• Fussnoten: Im Titel sind die Zahlen 2 und 4 tiefgestellt ; Gesehen am 14.12.2018
• Titel Quelle: Enthalten in: Physical review
• Ort Quelle: Woodbury, NY : Inst., 2016
• Jahr Quelle: 2017
• Band/Heft Quelle: 95(2017,20) Artikel-Nummer 205123, 7 Seiten
• ISSN Quelle: 2469-9969
• DOI: doi:10.1103/PhysRevB.95.205123
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1572073551

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 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.