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First‐principles study of the atomic structures, electronic properties, and surface stability of BaTiO 3 (001) and (011) surfaces
Author(s) -
Zhong Mi,
Zeng Wei,
Liu FuSheng,
Tang Bin,
Liu QiJun
Publication year - 2019
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.6688
Subject(s) - cleavage (geology) , surface (topology) , materials science , electronic structure , electron , surface energy , layer (electronics) , surface layer , surface states , band gap , atomic physics , condensed matter physics , chemistry , nanotechnology , computational chemistry , composite material , physics , optoelectronics , geometry , mathematics , quantum mechanics , fracture (geology)
The atomic structures, electronic properties, and surface stability of (001) and (011) surfaces of BaTiO 3 are studied by first‐principles calculations. Four differently terminated BaTiO 3 surfaces are considered in this study, including (001)‐BaO, (001)‐TiO 2 , (011)‐BaTiO, and (011)‐O 2 terminations. The relaxations and rumplings are calculated and discussed, finding that the first layer relaxes inwards, while the second layer relaxes outwards for (001) and (110) surfaces. The data obtained for electronic properties show that O 2p states in (001)‐BaO/(001)‐TiO 2 termination shift to the lower/higher energy region, leading to a wide/narrow band gap. And the new produced surface states are observed in (011) surface terminations, which is mainly attributed to the supplied electrons from outermost surface atoms, even O atoms are oxidized. Furthermore, the (001) surface of BaTiO 3 is found to be more stable than the (011) surface according to the predicted surface energy which is 0.86 and 2.92 J/m 2 for (001) and (011) surfaces, respectively. Of which, BaO termination is predicted to be more likely to cleavage from the (001) direction than the TiO 2 termination is.