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- W2045588311 abstract "We use a supercell technique with local density functional pseudopotential theory to calculate the self-consistent electronic band structures of GaAs(110) substrate, with zero, one and two ordered monolayer coverages of Bi and Sn within the Goddard geometry. The atomic positions for these systems are obtained from the results of our recently developed total energy relaxation technique, which is discussed in detail in another paper presented at this conference [A. Umerski and G.P. Srivastava, Surf. Sci. 307–309 (1994) 680]. Our calculated electronic states for the clean surface compare well with those obtained via recent Car-Parrinello type calculations as well as experimentally derived results. The overlayer induced states are analysed in terms of their energies, dispersions and wavefunction characters, and the results compared with those obtained from both angle-resolved photoemission studies and high-resolution electron-energy-loss measurements. In agreement with experimental observations, we find that the single monolayer coverage of Bi is semiconducting, whilst the two monolayer coverage of Bi and the single monolayer coverage of Sn are semi-metallic. These results are related to Fermi level pinning and to the nature of chemical bonding between the substrate and the overlayer. We also comment on preliminary results for overlayers on InP." @default.
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- W2045588311 date "1994-04-01" @default.
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- W2045588311 title "Calculated electronic band structures of III–V semiconductors with metallic overlayers" @default.
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- W2045588311 doi "https://doi.org/10.1016/0039-6028(94)91524-5" @default.
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