Work function anisotropy and surface stability of half-metallic CrO(2)

J. J. Attema*, M. A. Uijttewaal, G. A. de Wijs, R. A. de Groot

*Corresponding author for this work

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Abstract

Insight in the interplay between work function and stability is important for many areas of physics. In this paper, we calculate the anisotropy in the work function and the surface stability of CrO(2), a prototype half-metal, and find an anisotropy of 3.8 eV. An earlier model for the relation between work function and surface stability is generalized to include the transition-metal oxides. We find that the lowest work function is obtained for surfaces with the most electropositive element, whereas the stable surfaces are those containing the element with the lowest valency. Most CrO(2) surfaces considered remain half-metallic, thus the anisotropy in the work function can be used to realize low resistance, half-metallic interfaces.

Original languageEnglish
Article number165109
Number of pages9
JournalPhysical Review. B: Condensed Matter and Materials Physics
Volume77
Issue number16
DOIs
Publication statusPublished - Apr-2008

Keywords

  • TOTAL-ENERGY CALCULATIONS
  • AUGMENTED-WAVE METHOD
  • AB-INITIO
  • BASIS-SET
  • FERROMAGNET

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