Ab-initio LDA calculations of the mean Coulomb potential V0 in slabs of crystalline Si, Ge and MgO

M. Y. Kim, J. M. Zuo, John Spence

Research output: Contribution to journalArticle

26 Scopus citations

Abstract

The Full Potential Linearized Augmented Plane-Wave (FLAPW) method has been used in the LDA to calculate values of the mean inner Coulomb potential V0 for Si, Ge and MgO. These values are compared with recent measurements by electron holography. The supercell calculations are performed for crystal slabs, so that the effects of different crystal orientations and surface structures on V0 can be evaluated. The extent of the fringing potential outside a thin crystal (important for chemical reactions) is also estimated, and this is shown to influence the reference wave in holography experiments. The case of polar crystals and ferroelectrics is discussed briefly. The values published here are needed for electron diffraction studies of bonding and for work aimed at mapping internal fields in semiconductors by electron holography.

Original languageEnglish (US)
Pages (from-to)445-451
Number of pages7
JournalPhysica Status Solidi (A) Applied Research
Volume166
Issue number1
StatePublished - Jan 1 1998

    Fingerprint

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this