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arXiv · 1112.4365

Stability of the Ni sites across the pressure-induced metallization in YNiO3

A. Y. Ramos·C. Piamonteze·H. C. N. Tolentino·O. Bunau·Y. Joly·S. Grenier·J. -P. Itie·N. E. Massa·J. A. Alonso·M. J. Martinez-Lope
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Abstract

The local environment of nickel atoms in Y NiO3 across the pressure- induced insulator to metal (IM) transition was studied using X-ray absorption spectroscopy (XAS) supported by ab initio calculations. The monotonic contraction of the NiO6 units under applied pressure observed up to 13 GPa, stops in a limited pressure domain around 14 GPa, before resuming above 16 GPa. In this narrow pressure range, crystallographic modifications basically occur in the medium/long range, not in the NiO6 octahedron, whereas the evolution of the near-edge XAS features can be associated to metallization. Ab initio calculations show that these features are related to medium range order, provided that the Ni-O-Ni angle enables a proper overlap of the Ni eg and O 2p orbitals. Metallization is then not directly related to modifications in the average local geometry of the NiO6 units but more likely to an inter-octahedra rearrangement. These outcomes provides evidences of the bandwidth driven nature of the IM transition.

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A. Y. Ramos, C. Piamonteze, H. C. N. Tolentino, O. Bunau, Y. Joly, S. Grenier, J. -P. Itie, N. E. Massa, J. A. Alonso, M. J. Martinez-Lope. 2011-12-19. Stability of the Ni sites across the pressure-induced metallization in YNiO3. https://doi.org/10.1103/physrevb.85.045102

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