Abstract
We performed density-functional-theory (DFT) calculations for potassium and sodium adsorbed on GaAs (110). The adsorption energies for different arrangements of the adsorbate atoms were calculated. The results show that most likely the formation of the low-density (ordered or disordered) structures should occur. We show that alkali adatoms mainly act as donors giving their electrons to Ga-derived surface states. These states consist of well localized Ga dangling bonds, which allows to map the DFT results on a two-dimensional Hubbard model. We find the Hubbard correlation energy U to be of the same order as the hopping integral t, which brings the surface in the Mott-Hubbard regime. The transition to the Mott-Hubbard insulating state can explain the observed nonmetallic behavior of alkali-covered GaAs (110) surface
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© 1993 Springer Science+Business Media Dordrecht
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Pankratov, O., Scheffler, M. (1993). Clustering and Correlations on GaAs — Metal Interface. In: Salemink, H.W.M., Pashley, M.D. (eds) Semiconductor Interfaces at the Sub-Nanometer Scale. NATO ASI Series, vol 243. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-2034-0_13
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DOI: https://doi.org/10.1007/978-94-011-2034-0_13
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