In:
Surface and Interface Analysis, Wiley, Vol. 51, No. 10 ( 2019-10), p. 1021-1032
Abstract:
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.
Type of Medium:
Online Resource
ISSN:
0142-2421
,
1096-9918
Language:
English
Publisher:
Wiley
Publication Date:
2019
detail.hit.zdb_id:
2023881-2
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