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Electronic structure and electron energy-loss spectroscopy of ZrO2 zirconia

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  • Electronic structure and electron energy-loss spectroscopy of ZrO2 zirconia
Author
L. Dash
N Vast
P Baranek
MC Cheynet
Lucia Reining
Keywords
paper
Abstract

The atomic and electronic structures of zirconia are calculated within density functional theory, and their evolution is analyzed as the crystal-field symmetry changes from tetrahedral [cubic (c-ZrO2) and tetragonal (t-ZrO2) phases] to octahedral (hypothetical rutile ZrO2), to a mixing of these symmetries (monoclinic phase, m-ZrO2). We find that the theoretical bulk modulus in c-ZrO2 is 30\% larger than the experimental value, showing that the introduction of yttria in zirconia has a significant effect. Electronic structure fingerprints which characterize each phase from their electronic spectra are identified. We have carried out electron energy-loss spectroscopy experiments at low momentum transfer and compared these results to the theoretical spectra calculated within the random phase approximation. We show a dependence of the valence and 4p (N-2,N-3 edge) plasmons on the crystal structure, the dependence of the latter being brought into the spectra by local-field effects. Last, we attribute low energy excitations observed in EELS of m-ZrO2 to defect states 2 eV above the top of the intrinsic valence band, and the EELS fundamental band gap value is reconciled with the 5.2 or 5.8 eV gaps determined by vacuum ultraviolet spectroscopy.

Year of Publication
2004
Journal
Phys. Rev. B
Volume
70
Date Published
DEC
URL
http://dx.doi.org/10.1103/PhysRevB.70.245116
DOI
10.1103/PhysRevB.70.245116
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