TITLE

Stability of cubic zirconia and of stoichiometric zirconia nanoparticles

AUTHOR(S)
Zavodinsky, V. G.; Chibisov, A. N.
PUB. DATE
February 2006
SOURCE
Physics of the Solid State;Feb2006, Vol. 48 Issue 2, p363
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Using the electron density functional method, it is shown that the oxygen sublattice of cubic zirconia is unstable with respect to random displacements of oxygen atoms, which results in general instability of bulk cubic zirconia at low temperatures. A comparison of the equilibrium atomic structures and total energies of stoichiometric ZrO2 nanoparticles about 1 nm in size shows that particles with cubic symmetry are more stable than those with rhombic (close-to-tetragonal) symmetry. The electronic structure of nanoparticles exhibits an energy gap at the Fermi level; however, this gap (depending on the symmetry and size of the particle) can be much narrower than the energy gap of the bulk material.
ACCESSION #
23248139

 

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