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Thermodynamic stability of BaTiO 3 (110) surfaces
Author(s) -
Wang J.,
Tang G.,
Wu X. S.
Publication year - 2012
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201147358
Subject(s) - phase diagram , chemical stability , surface (topology) , materials science , perovskite (structure) , ternary operation , polar , stability (learning theory) , thermodynamics , phase (matter) , ceramic , diagram , mineralogy , chemistry , crystallography , geometry , composite material , physics , mathematics , organic chemistry , statistics , astronomy , machine learning , computer science , programming language
The surface stability of five terminations (BaTiO, TiO, Ba, O 2 , and O) for the polar (110) BaTiO 3 surface is systematically studied by first‐principle calculations. The surface grand potential is calculated and compared, taking into account the influence of the chemical environment as function of the relative chemical potential. The complete phase diagram of the ternary system is presented. The Ba‐terminated BaTiO 3 (110) surface has a surface grand potential close to that for the BaO‐terminated (100) surface at 0 K under Ba‐rich conditions, which indicates that both (110) and (100) BaTiO 3 surfaces can exist simultaneously in perovskite ceramics.