Theoretical investigation of the structure of κ-Al2O3

Y. Yourdshahyan, U. Engberg, L. Bengtsson, B.I. Lundqvist, Bjørk Hammer

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Abstract

Using plane-wave pseudopotential calculations based on density-functional theory at the local-density-approximation level we investigate all the possible kappa-Al2O3 structures which are permitted by the known crystal symmetry. We find that structures with sixfold coordinated Al atoms are significantly more stable than those having any or all of the Al atoms in fourfold coordinated sites. This is in agreement with preliminary experimental results.
Original languageEnglish
JournalPhysical Review B
Volume55
Issue number14
Pages (from-to)8721-8725
ISSN2469-9950
DOIs
Publication statusPublished - 1997

Bibliographical note

Copyright (1997) American Physical Society.

Keywords

  • CORUNDUM
  • ENERGY
  • ALPHA-ALUMINA
  • ALUMINA SURFACES
  • MOLECULAR-DYNAMICS
  • FIRST-PRINCIPLES
  • PSEUDOPOTENTIALS
  • ALPHA-AL2O3

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