Abstract
A systematic theoretical study of clean and sodium covered GaAs(110) surfaces based on accurate, self-consistent total-energy and force calculations using the density-functional theory and ab-initio pseudopotentials is presented. The atomic and electronic structures of the clean and adsorbed surfaces are examined with plane wave basis sets. The adsorbed semiconductor surface is studied for different coverages. The atomic positions of the adsorbate and of the top three substrate layers are fully relaxed and detailed predictions of the surface geometries are given. During the formation of the metal-semiconductor contacts two different types of electronic states appear in the fundamental band gap; adatom related states and metal induced surface states. For the alkali adatoms an efficient and highly anisotropic diffusion parallel to the atomic chains of the GaAs(110) surface is found.
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© 1991 Friedr. Vieweg & Sohn Verlagsgesellschaft mbH
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Hebenstreit, J. (1991). Calculated atomic structures and electronic properties of clean and alkali covered GaAs(110) surfaces. In: Rössler, U. (eds) Festkörperprobleme 31. Advances in Solid State Physics, vol 31. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0107865
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DOI: https://doi.org/10.1007/BFb0107865
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