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  Bond disproportionation and dynamical charge fluctuations in the perovskite rare-earth nickelates

Green, R. J., Haverkort, M. W., & Sawatzky, G. A. (2016). Bond disproportionation and dynamical charge fluctuations in the perovskite rare-earth nickelates. Physical Review B, 94(19): 195127, pp. 1-5. doi:10.1103/PhysRevB.94.195127.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002C-19F4-A Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-D8FC-5
Genre: Journal Article

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 Creators:
Green, R. J.1, Author              
Haverkort, M. W.2, Author              
Sawatzky, G. A.3, Author
Affiliations:
1Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863445              
2Maurits Haverkort, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863455              
3External Organizations, ou_persistent22              

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 Abstract: We present a theory describing the local electronic properties of the perovskite rare-earth nickelates-materials which have negative charge transfer energies, strong O 2p - Ni 3d covalence, and breathing-mode lattice distortions at the origin of highly studied metal-insulator and antiferromagnetic ordering transitions. Utilizing a full-orbital, full-correlation double-cluster approach, we find strong charge fluctuations, in agreement with a bond disproportionation interpretation. The double-cluster formulation permits the inclusion of necessary orbital degeneracies and Coulomb interactions to calculate resonant x-ray spectral responses, with which we find excellent agreement with well-established experimental results. This previously absent, crucial link between theory and experiment provides validation of the recently proposed bond disproportionation theory, and provides an analysis methodology for spectroscopic studies of engineered phases of nickelates and other high-valence transition-metal compounds.

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Language(s): eng - English
 Dates: 2016-11-152016-11-15
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
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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: 94 (19) Sequence Number: 195127 Start / End Page: 1 - 5 Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008