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Abstract:
Using first-principles density functional calculations, the structural
and elastic properties of fluorite type oxides CeO2, ThO2 and PoO2 were
studied by means of the full-potential linear muffin-tin orbital
method. Calculations were performed within the local density
approximation (LDA) as well as generalized gradient approximation (GGA)
to the exchange correlation potential. The calculated equilibrium
lattice constants and bulk moduli are in good agreement with the
experimental results, as are the computed elastic constants for CeO2
and ThO2. For PoO2 this is the first quantitative theoretical
prediction of the ground state properties, and it still awaits
experimental confirmation. The calculations find PoO2 to be a
semiconductor with an indirect band gap and elastic constants similar
in magnitude to those of CeO2 and ThO2.
