First-principles calculations to describe zirconia pseudopolymorphs

Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles

“…Recently, Jomard et al 53 surveyed the bulk properties of the best-known ZrO 2 polymorphs and we obtain very similar results. These tests are also in good agreement with our earlier LDA results, 20 obtained with a Troullier-Martins pseudopotential set.…”

“…This conclusion is in partial disagreement with the claims of Jomard et al 53 and Stapper et al 57 ͑the latter authors only considered the LDA, though͒ that inclusion of Zr-semicore states in the valence is paramount for a reliable description of ZrO 2 . At variance with Jomard et al, 53 we draw the overall conclusion that GGA presents no significant improvement compared to the LSDA with respect to ZrO 2 bulk phases; nonetheless we prefer the GGA for the interface situation, which represents a more inhomogeneous chemical environment; here we expect GGA to perform better, similarly to adsorption energies, which are improved markedly with the GGA over the LSDA. 58 Furthermore, generally oxide surface energies seem to be predicted more realistically using the GGA, whereas the LSDA seems to overestimate this property for oxides.…”

“…The effect of Zr-semicore states in ZrO 2 is comparable to the sensitivity of exchangecorrelation functional-and pseudopotential-parameterization ͑cf. Jomard et al 53 for analysis of property sensitivity to particular GGA functional parameterizations͒. This conclusion is in partial disagreement with the claims of Jomard et al 53 and Stapper et al 57 ͑the latter authors only considered the LDA, though͒ that inclusion of Zr-semicore states in the valence is paramount for a reliable description of ZrO 2 .…”

Structure and electrical levels of point defects in monoclinic zirconia

“…This energy is very close to that obtained in previous studies. 18 Alternatively, it can be estimated as a difference of the total energies of the system with N, Nϩ1, and NϪ1 electrons 19 E g ͑ theor͒ϭE͑per,Ϫ1 ͒ϩE͑ per,ϩ1 ͒Ϫ2•E͑ per,0͒. ͑1͒…”

Growth and thermal oxidation of Ru and ZrO2 thin films as oxidation protective layers

“…Other oxide structures with a more open oxygen sub-lattice would lead to an opposite situation. This is the case of ZrO2 where all its polymorphs (monoclinic, tetragonal and cubic) 248 present a rather distorted (monoclinic and tetragonal) or non-distorted (cubic) fluorite-like structure, 249 with a more open oxygen sub-lattice than the cation sub-lattice. 246 The higher packing of the Zr 4+ cation sub-lattice, reduces its amount of defects due to their higher enthalpy of formation.…”