First-principles study of the surfaces of zirconia
نویسندگان
چکیده
We have studied the surfaces of zirconia (ZrO2) by first-principles calculations using density functional theory. We predict surface energies and relaxations for the principal surfaces of different bulk phases of zirconia. We find that the stoichiometric tetragonal~111! and monoclinic~1̄11! are the most stable surfaces. We find a strong linear correlation between surface energies before and after relaxing the surface ions. Our predicted surface energies also provide insight into the tetragonal-monoclinic phase transition in small ZrO2 particles. @S0163-1829~98!07635-8#
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