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W2034184281 abstract "Surface relaxation, electronic work function and surface energy for (100), (110) and (111) surfaces of bcc Li are calculated using a first-principles molecular dynamics methods. The obtained relaxations for three-layer Li slabs are outward for the (100) and inward for the (110) and (111) surface layers. The results show that the work function increases in the order (100), (111) and (110) in the surface orientation. Furthermore, the results suggest that, with increasing number of atomic layers, the various energy quantities converge rather fast to values that are within only a few percents of their semi-infinite bulk results, although the surfaces of the slabs, with less than ten atomic layers, still interact." @default.
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W2034184281 date "1996-03-01" @default.
W2034184281 modified "2023-09-25" @default.
W2034184281 title "First-principles calculations for work function and surface energy of thin lithium films" @default.
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W2034184281 doi "https://doi.org/10.1016/0039-6028(95)01029-7" @default.
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