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Structural and electronic properties of the Al 4 Sr (001) surface: A first‐principles study
Author(s) -
Li Xundu,
Li Ke,
Wei Chunhui
Publication year - 2018
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.6521
Subject(s) - surface (topology) , covalent bond , surface energy , metal , relaxation (psychology) , specific surface energy , surface layer , materials science , density functional theory , layer (electronics) , electronic structure , crystallography , chemical physics , chemistry , nanotechnology , computational chemistry , composite material , metallurgy , geometry , psychology , social psychology , mathematics , organic chemistry
Surface structure, surface energy, surface grand potential, and electronic structure of Al‐ and Sr‐terminated Al 4 Sr(001) surfaces were analyzed using a first‐principles method based on density functional theory. It is revealed that the effects of relaxation are mainly localized within the top three atomic layers for both terminations, and the largest change in interlayer spacing occurs at the first layer of the Sr‐terminated surface. The surface energy calculation results indicate that the Al‐terminated surface is more stable, and the Sr‐terminated surface is more active. The higher surface energy comes from the unsaturated chemical bonds existing on the surface. In the ideal metallic system of Al‐Sr, the grand potential of the Sr‐terminated surface is lower than that of the Al‐terminated surface, indicating that the Sr‐terminated surface could be more readily observed under experimental conditions. The two terminations of Al 4 Sr(001) exhibit both metallic and covalent features, as does bulk Al 4 Sr.