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• W2005630560 abstract "We predict an inwards surface relaxation of the (101̄0) surface of Be. The surface layer relaxes inwards with 25% of the inter planar distance, a rather large value. However, the corresponding change of nearest-neighbour interatomic distances is smaller, of the order 2–6%. We show that the relaxation is correlated with a pronounced surface state in the vicinity of the Fermi level. By following the inward relaxation of the surface layer, we show that the total energy is lowered mainly due to the one-particle energy. The most preferable termination of the Be(101̄0) surface is shown to be the so-called A termination. Also, the termination of the Be(0001) is investigated and we conclude that the hcp termination is preferable compared to the fcc termination." @default.
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• W2005630560 date "1996-06-01" @default.
• W2005630560 modified "2023-09-25" @default.
• W2005630560 title "Surface layer relaxation for Be(101̄0): theory" @default.
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• W2005630560 doi "https://doi.org/10.1016/0039-6028(96)01374-x" @default.
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