Thermal motion of atoms in crystalline silicon: Beyond the Debye theory

Moshe Deutsch, Michael Hart, and Peter Sommer-Larsen
Phys. Rev. B 40, 11666 – Published 15 December 1989
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Abstract

Evidence is presented for nonrigid thermal vibrations of crystal-bound silicon atoms, using an extensive set of measured structure factors Fm accurate to 0.1%. A model allowing for a different Debye-Waller factor (DWF) for each electronic shell is found to fit all Fm well with four such factors. DWF’s refined from Fm using calculated shell-by-shell partial structure factors yield good agreement with earlier results derived from low-order reflections but not with ab initio shell-model calculations. Also, no evidence is found for an anharmonic term in the atomic potential.

  • Received 28 August 1989

DOI:https://doi.org/10.1103/PhysRevB.40.11666

©1989 American Physical Society

Authors & Affiliations

Moshe Deutsch

  • Department of Physics, Bar-Ilan University, Ramat-Gan 52 100, Israel

Michael Hart

  • Schuster Laboratory, The University, Manchester M13 9PL, United Kingdom

Peter Sommer-Larsen

  • Chemistry Laboratory IV, University of Copenhagen, DK-2100 Copenhagen O?, Denmark

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Vol. 40, Iss. 17 — 15 December 1989

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