Effect of relaxation on the oxygenK-edge electron energy-loss near-edge structure in yttria-stabilized zirconia

On the local electronic and atomic structure of Ce1−xPrxO2−δ epitaxial films on Si

“…26 Secondly, in addition to CeO 2 based systems, the lattice disorder in RE-MeO 2Àd systems (RE cation; Me, transition metal cation, Ti, Zr, Hf) has also been widely studied, e.g., the above discussed Y-doped ZrO 2 system. 64 Similarly, the correlation between enhanced OSC property and local disorder have been made in these oxides. Different from RE-MeO 2Àd systems, where a pyrochlores phase is generally found in disordered lattices, no pyrochlores phase is detected in our Pr-CeO 2 mixed oxides.…”

“…Similar behavior has been reported by Ostanin et al for cubic Y-doped ZrO 2 system. 64 According to their theoretical calculation on a cubic Zr 2 Y 2 O 7 supercell, where two Y 3þ replace two Zr 4þ thus forming one oxygen vacancies, the Y doping induces rather complex distortion that reduces the fluorite fcc symmetry of the metal sub-lattice and Zr 4þ ion is sevenfold coordinated by oxygen ions in the relaxed geometry. The Pr 3þ mixing in CeO 2 films probably leads to similar lattice distortion with a FIG.…”

Effect of Al addition on the microstructure and electronic structure of HfO2 film

“…29 It is argued that a different local coordination would induce subtle differences in the peak features. 30 In the case of amorphous HfO 2 , the observed weak splitting features ͑major peak at ϳ537.5 eV and a shoulder at ϳ533.5 eV͒ should therefore reflect the local symmetry of Hf in the absence of long-range order. 31 In several reports dealing with HfO 2 and ZrO 2 , the peak separation and the depth of the minimum are also found to be sensitive to the existence of point defects, 32 which cause a filling of the gap between the two peaks.…”

Adhesion at metal–ZrO2 interfaces

“…Although the above models describe correctly the presence of neutral O vacancies, their applicability to realistic YSZ is limited, as in the actual system the oxygen defects are accompanied by substitutional Y impurities. We have addressed a better description of YSZ by performing calculations with they are eliminated by relaxation of the oxygen atoms NN to the vacancy, which shifts the defect states inside the conduction band [146,206]. For Zr, the e g -t 2g gap at the CB is lost.…”