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

@article{ ISI:000401452000003,
Author = {Agrestini, S. and Kuo, C. -Y. and Sala, M. Moretti and Hu, Z. and
   Kasinathan, D. and Ko, K. -T. and Glatzel, P. and Rossi, M. and Cafun,
   J. -D. and Kvashnina, K. O. and Matsumoto, A. and Takayama, T. and
   Takagi, H. and Tjeng, L. H. and Haverkort, M. W.},
Title = {{Long-range interactions in the effective low-energy Hamiltonian of
   Sr2IrO4: A core-to-core resonant inelastic x-ray scattering study}},
Journal = {{PHYSICAL REVIEW B}},
Year = {{2017}},
Volume = {{95}},
Number = {{20}},
Month = {{MAY 15}},
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.}},
Publisher = {{AMER PHYSICAL SOC}},
Address = {{ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA}},
Type = {{Article}},
Language = {{English}},
Affiliation = {{Agrestini, S (Corresponding Author), Max Planck Inst Chem Phys Solids, Nothnitzerstr 40, D-01187 Dresden, Germany.
   Agrestini, S.; Kuo, C. -Y.; Hu, Z.; Kasinathan, D.; Ko, K. -T.; Tjeng, L. H.; Haverkort, M. W., Max Planck Inst Chem Phys Solids, Nothnitzerstr 40, D-01187 Dresden, Germany.
   Sala, M. Moretti; Glatzel, P.; Rossi, M.; Cafun, J. -D.; Kvashnina, K. O., ESRF, 71 Ave Martyrs, F-38000 Grenoble, France.
   Ko, K. -T., Pohang Univ Sci & Technol, MPPC CPM, Pohang 790784, South Korea.
   Ko, K. -T., Pohang Univ Sci & Technol, Dept Phys, Pohang 790784, South Korea.
   Matsumoto, A.; Takayama, T.; Takagi, H., Univ Tokyo, Dept Phys, 7-3-1 Hongo, Tokyo 1130033, Japan.
   Matsumoto, A.; Takayama, T.; Takagi, H., Univ Tokyo, Dept Adv Mat, 7-3-1 Hongo, Tokyo 1130033, Japan.
   Takayama, T.; Takagi, H., Max Planck Inst Solid State Res, Heisenbergstr 1, D-70569 Stuttgart, Germany.
   Takagi, H., Univ Stuttgart, Inst Funct Matter & Quantum Technol, Pfaffenwaldring 57, D-70569 Stuttgart, Germany.
   Haverkort, M. W., Heidelberg Univ, Inst Theoret Phys, Philosophenweg 19, D-69120 Heidelberg, Germany.
   Kvashnina, K. O., HZDR, Inst Resource Ecol, POB 510119, D-01314 Dresden, Germany.}},
DOI = {{10.1103/PhysRevB.95.205123}},
Article-Number = {{205123}},
ISSN = {{2469-9950}},
EISSN = {{2469-9969}},
Keywords-Plus = {{ABSORPTION}},
Research-Areas = {{Materials Science; Physics}},
Web-of-Science-Categories  = {{Materials Science, Multidisciplinary; Physics, Applied; Physics,
   Condensed Matter}},
ResearcherID-Numbers = {{Takagi, Hidenori/B-2935-2010
   TAKAGI, HIDENORI/Q-1041-2019
   Kasinathan, Deepa/M-8825-2015
   Haverkort, Maurits W./D-2319-2009
   Tjeng, Liu Hao/B-8607-2019
   Glatzel, Pieter/E-9958-2010
   Moretti, Marco/AAF-9255-2019
   Kvashnina, Kristina O./O-2374-2016
   Kuo, Chang-Yang/P-3586-2015
   ESRF, ROBL: The Rossendorf Beamline at/A-2586-2011
   Sala, Marco Moretti/H-1034-2014
   }},
ORCID-Numbers = {{TAKAGI, HIDENORI/0000-0001-5700-3761
   Kasinathan, Deepa/0000-0002-9063-6867
   Haverkort, Maurits W./0000-0002-7216-3146
   Tjeng, Liu Hao/0000-0002-0595-9312
   Glatzel, Pieter/0000-0001-6532-8144
   Moretti, Marco/0000-0002-9744-9976
   Kvashnina, Kristina O./0000-0003-4447-4542
   ESRF, ROBL: The Rossendorf Beamline at/0000-0002-6608-5428
   Sala, Marco Moretti/0000-0002-9744-9976
   Rossi, Matteo/0000-0002-4254-0713
   Ko, Kyung-Tae/0000-0003-3649-4594
   Agrestini, Stefano/0000-0002-3625-880X}},
Funding-Acknowledgement = {{Max Planck-POSTECH Center {[}KR2011-0031558]; Deutsche
   ForschungsgemeinschaftGerman Research Foundation (DFG) {[}SFB 1143];
   JSPS KAKAENHI {[}24224010, 15H05852, 17H01140]; Grants-in-Aid for
   Scientific ResearchMinistry of Education, Culture, Sports, Science and
   Technology, Japan (MEXT)Japan Society for the Promotion of
   ScienceGrants-in-Aid for Scientific Research (KAKENHI) {[}17H01140]
   Funding Source: KAKEN}},
Funding-Text = {{We gratefully acknowledge the ESRF staff for providing beamtime. We
   thank Klaus Koepernik for useful discussions. K.-T.K. acknowledges
   support from the Max Planck-POSTECH Center for Complex Phase Materials
   (Grant No. KR2011-0031558). The research in Dresden was also supported
   by the Deutsche Forschungsgemeinschaft through SFB 1143. This work was
   partly supported by JSPS KAKAENHI Grants No. 24224010, No. 15H05852, and
   No. 17H01140.}},
Number-of-Cited-References = {{47}},
Times-Cited = {{11}},
Usage-Count-Last-180-days = {{0}},
Usage-Count-Since-2013 = {{40}},
Journal-ISO = {{Phys. Rev. B}},
Doc-Delivery-Number = {{EV0RN}},
Unique-ID = {{ISI:000401452000003}},
OA = {{Green Published}},
DA = {{2020-12-22}},
}