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First‐principles study of the (001) surface of cubic Ba 0.5 Sr 0.5 TiO 3
Author(s) -
Wang Yuan Xu
Publication year - 2008
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.200844054
Subject(s) - surface (topology) , pseudopotential , layer (electronics) , surface layer , materials science , plane (geometry) , surface states , condensed matter physics , crystallography , chemistry , nanotechnology , physics , geometry , mathematics
Abstract We have theoretically investigated basic properties of the (001) surface of cubic Ba 0.5 Sr 0.5 TiO 3 (BST) by the plane‐wave pseudopotential method within the local‐density approximation. For the BaSrO 2 ‐terminated surface, the surface‐layer Sr atoms move inward and the surface‐layer Ba atoms move outward. Moreover, the displacement of the surface‐layer Sr atoms is much larger than the surface‐layer Ba atoms. The rumpling of the BaSrO 2 ‐terminated surface is much larger than that of the Ti 2 O 4 ‐terminated one. The surface state appears in the band structure of the Ti 2 O 4 ‐terminated surface of BST. Based on the results of the calculated grand thermodynamic potential, only the BaSrO 2 ‐terminated surface can exist in the (001) surface of cubic BST. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)