期刊
ULTRAMICROSCOPY
卷 106, 期 2, 页码 105-113出版社
ELSEVIER
DOI: 10.1016/j.ultramic.2005.06.057
关键词
mean inner potential; density functional theory; electron holography
类别
The mean inner potentials of various III-V semiconductors, Si and Ge have been calculated by density functional theory methods. For that purpose, the Coulomb potential of slabs consisting of a crystal and vacuum region has been computed and averaged inside the crystal region. The computed values are in agreement with experimental values obtained by electron holography for Si and GaAs. For the other semiconductors, the deviations are smaller than 0.8 V. The results from density functional theory are approximately 10% smaller than the values derived from atomic scattering factors computed by Hartree Fock calculations. (c) 2005 Elsevier B.V. All rights reserved.
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