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  • Title: The electronic properties of an oxygen vacancy at ZrO(2)-terminated (001) surfaces of a cubic PbZrO(3): computer simulations from the first principles.
    Author: Kotomin EA, Piskunov S, Zhukovskii YF, Eglitis RI, Gopejenko A, Ellis DE.
    Journal: Phys Chem Chem Phys; 2008 Aug 07; 10(29):4258-63. PubMed ID: 18633546.
    Abstract:
    Combining B3PW hybrid exchange-correlation functional within the density functional theory (DFT) and a supercell model, we calculated from the first principles the electronic structure of both ideal PbZrO(3) (001) surface (with ZrO(2)- and PbO-terminations) and a neutral oxygen vacancy also called the F center. The atomic relaxation and electronic density redistributions are discussed. Thermodynamic analysis of pure surfaces indicates that ZrO(2) termination is energetically more favorable than PbO-termination. The O vacancy on the ZrO(2)-surface attracts approximately 0.3 e (0.7 e in the bulk PbZrO(3)), while the remaining electron density from the missing O(2-) ion is localized mostly on atoms nearest to a vacancy. The calculated defect formation energy is smaller than in the bulk which should lead to the vacancy segregation to the surface. Unlike Ti-based perovskites, the vacancy-induced (deep) energy level lies in PbZrO(3) in the middle of the band gap.
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