Abstract
We computed the mean inner Coulomb potential for a variety of technologically important cubic and hexagonal type II–VI, III–V and group IV semiconductors with (1–10) surfaces and (11–20) surfaces, respectively. To take into account the redistribution of electrons due to the bonds of the atoms in a crystal, we carried out ab initio computations within the density functional theory (DFT) formalism. From the DFT computation, the Coulomb potential of crystal slabs with adjacent vacuum regions was derived and averaged within the crystal region yielding the mean inner Coulomb potential.
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Schowalter, M., Rosenauer, A., Lamoen, D., Kruse, P., Gerthsen, D. (2005). Ab initio computation of the mean inner Coulomb potential for technologically important semiconductors. In: Cullis, A.G., Hutchison, J.L. (eds) Microscopy of Semiconducting Materials. Springer Proceedings in Physics, vol 107. Springer, Berlin, Heidelberg . https://doi.org/10.1007/3-540-31915-8_47
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DOI: https://doi.org/10.1007/3-540-31915-8_47
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-31914-6
Online ISBN: 978-3-540-31915-3
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