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- W2055331471 abstract "The (001) surface of cubic PbZrO3 and PbTiO3 with the PbO and B(Ti or Zr)O2-terminations has been investigated using a plane wave ultrasoft pseudopotential method within the density functional theory. The results of the grand thermodynamic potential show that only the PbO-terminated surface can exist. The different surface relaxation behavior of the PbO-terminated surface between PbZrO3 and PbTiO3 is mainly due to the larger cell volume of cubic PbZrO3 than cubic PbTiO3. The different surface dipole moments between PbZrO3 and PbTiO3 with both types terminations are discussed. The surface states appear on the band structure of the PbO-terminated surface for cubic PbZrO3. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)" @default.
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- W2055331471 date "2007-02-01" @default.
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- W2055331471 title "Surface properties of the (001) surface of cubic PbZrO3 and PbTiO3" @default.
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- W2055331471 doi "https://doi.org/10.1002/pssb.200642383" @default.
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