Gennard, Steven John; (2003) Electronic structure properties of metal oxide surfaces. Doctoral thesis (Ph.D.), University College London (United Kingdom).

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Abstract

In this work we present the results obtained from an initio Quantum Mechanical calculations performed on bulk and surface systems of Cerium Dioxide (CeO2) and Zirconium Dioxide (ZrO2). Calculations have been performed using both the Hartree-Fock and Kohn-Sham Hamiltonians using a variety of Density Functional schemes proposed in the literature, including the LDA, GGA, and the new three-term hybrid functional schemes (B3LYP) have been examined in these solid state systems. We report results obtained from the bulk cubic phase common to both materials, in addition to several of the stable ambient pressure ZrO2 polymorphs known to exist experimentally. The energetics of the cubic-tetragonal ZrO2 phase transition have also been examined closely, and the correct order of stability of these ambient pressure phases was predicted in agreement to both experimental and other recent theoretical studies. Surface calculations were performed in addition to the bulk materials, with work concentrating primarily on the two most thermodynamically stable surfaces of the cubic phase: {011} and {111}. Calculated properties of these surfaces, including electronic and ionic relaxations, and surface energetics were in good agreement to available experimental data, similar ah initio calculations and also to a series of interatomic potential based calculations which we preformed. The relative stability of these two surfaces is in very good agreement to previous calculations and experimental studies.

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