English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

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

MPS-Authors
/persons/resource/persons182628

Green,  R. J.
Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

/persons/resource/persons126647

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

External Resource
No external resources are shared
Fulltext (restricted access)
There are currently no full texts shared for your IP range.
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available
Citation

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.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002C-19F4-A
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.