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- W2097130492 abstract "We present first-principles total-energy calculations of the InP(001):S surface. Equilibrium atomic geometries and energies for In- and P-terminated surfaces, with different degrees of sulfur coverage were determined. We find that all P-terminated substrate surfaces are less stable than the In-terminated substrate surfaces. Therefore we conclude that structures with P–S bonds at the surface are less stable than those with In–S bonds. The most stable structure consists of a In-terminated surface covered with a full monolayer of sulfur, with another half a monolayer of sulfur incorporated into the second P substrate layer, in agreement with some recent experimental evidence. We also present an analysis of surface band characters." @default.
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- W2097130492 date "1999-04-01" @default.
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- W2097130492 title "Passivation of InP(001) by sulfur" @default.
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- W2097130492 doi "https://doi.org/10.1016/s0169-4332(98)00732-6" @default.
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