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Ab initio study of ATiO 3 (001) surfaces
Author(s) -
Wang GuoZhang,
Li ChengRong,
Cui Jie,
Man ZhenYong
Publication year - 2009
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.3119
Subject(s) - pseudopotential , ab initio , surface (topology) , cleavage (geology) , ab initio quantum chemistry methods , local density approximation , materials science , chemistry , relaxation (psychology) , condensed matter physics , molecular physics , density functional theory , computational chemistry , physics , geometry , mathematics , molecule , composite material , psychology , social psychology , organic chemistry , fracture (geology)
The AO and TiO 2 terminations have been constructed for the ATiO 3 (001) surface. The cleavage and surface energies, surface grand potential and surface relaxation have been calculated for the two types of terminations using ab initio plane waves ultrasoft pseudopotential method based on local density approximation. The results show that, for the AO terminations, the CaTiO 3 surface corresponds to the lowest surface energies; the TiO 2 termination of BaTiO 3 (001) surface is more easily constructed; however, the TiO 2 termination for CaTiO 3 and SrTiO 3 (001) surfaces is unstable compared to theirAO terminations. The AO termination is stable in an O‐ and A‐rich environment; however, its complementary TiO 2 termination is stable in O‐ and A‐poor conditions. Moreover, in the range of the accessible value of Δµ O , only the AO terminations are likely to be observed. Copyright © 2009 John Wiley & Sons, Ltd.